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  1. $basis
  2. #
  3. # BASIS SET LIBRARY FOR HELIUM
  4. # ECPs, HONDO-BASIS SETS FROM basen AND
  5. # FULLY OPTIMIZED BASIS SETS FROM newbas MERGED 02/6/93
  6. #
  7. # abbreviation hondo refers to the version 7.0 of HONDO
  8. #
  9. #
  10. ###############################################################################
  11. # HF limit : E(1S) = -2.861680 a.u. (C. Froese Fischer, 1977)
  12. ###############################################################################
  13. *
  14. #
  15. # available basis sets and corresponding atomic He(1S) energies:
  16. #
  17. # Basis HF(equiv) / a.u.
  18. # ---------------------------------------
  19. # DZ -2.85516047935
  20. # SV -2.85516047935
  21. # DZP -2.85516047935
  22. # SVP -2.85516047935
  23. # SV(P) -2.85516047935
  24. # def-SVP -2.85516047935
  25. # def-SV(P) -2.85516047935
  26. # def2-SVP -2.85516047935
  27. # def2-SV(P) -2.85516047935
  28. # TZ -2.85989542568
  29. # TZV -2.85989542568
  30. # TZP -2.85989542568
  31. # TZVP -2.85989542568
  32. # def-TZVP -2.85989542568
  33. # def2-TZVP -2.85989542568
  34. # TZVPP -2.85989542568
  35. # def-TZVPP -2.85989542568
  36. # def2-TZVPP -2.85989542568
  37. # TZVPPP -2.85989542568
  38. # def-QZV -2.86162483918
  39. # def2-QZV -2.86162483918
  40. # QZV -2.86162483918
  41. # QZ -2.86162483918
  42. # def-QZVP -2.86162483918
  43. # def2-QZVP -2.86162483918
  44. # QZVP -2.86162483918
  45. # QZP -2.86162483918
  46. # def-QZVPP -2.86162483918
  47. # def2-QZVPP -2.86162483918
  48. # QZVPP -2.86162483918
  49. # QZPP -2.86162483918
  50. # (6s)[3s] -2.86115334531
  51. # sto-3g hondo -2.80778395768
  52. # 3-21g hondo -2.83567987364
  53. # 6-311G -2.85989542457
  54. # 6-311G* -2.85989542457
  55. # 6-311G** -2.85989542457
  56. # 6-311G(2df,2pd) -2.85989542457
  57. # cc-pVDZ -2.85516047724
  58. # aug-cc-pVDZ -2.85570466771
  59. # d-aug-cc-pVDZ -2.85570938600
  60. # cc-pVTZ -2.86115334478
  61. # aug-cc-pVTZ -2.86118342612
  62. # d-aug-cc-pVTZ -2.86118386872
  63. # cc-pVQZ -2.86151422723
  64. # aug-cc-pVQZ -2.86152199563
  65. # d-aug-cc-pVQZ -2.86152233911
  66. # cc-pV5Z -2.86162483458
  67. # aug-cc-pV5Z -2.86162748595
  68. # d-aug-cc-pV5Z -2.86162717406
  69. # cc-pV6Z -2.86167296638
  70. # aug-cc-pV6Z -2.86167312900
  71. # cc-pVDZ-F12 -2.86118342612
  72. # cc-pVTZ-F12 -2.86152199563
  73. # cc-pVQZ-F12 -2.86162692925
  74. #
  75. *
  76. he CBSB5
  77. # J.A. Montgomery, Jr., J.W. Ochterski, and G.A. Petersson,
  78. # J. Chem. Phys. 101, 5900 (1994).
  79. *
  80. 4 s
  81. 1149.27053600 0.521337315900E-02
  82. 172.044569000 0.404425640400E-01
  83. 39.0804650000 0.208192994300
  84. 11.0361730000 0.815064259700
  85. 1 s
  86. 3.56415200000 1.00000000000
  87. 1 s
  88. 1.24044300000 1.00000000000
  89. 1 s
  90. 0.447316000000 1.00000000000
  91. 1 s
  92. 0.164206000000 1.00000000000
  93. 1 s
  94. 0.602787000000E-01 1.00000000000
  95. 1 p
  96. 4.98299200000 1.00000000000
  97. 1 p
  98. 1.35024400000 1.00000000000
  99. 1 p
  100. 0.382384000000 1.00000000000
  101. 1 d
  102. 1.95700000000 1.00000000000
  103. *
  104. he DZ
  105. he SV
  106. # he (4s) / [2s] {31}
  107. # HF(equiv) energy is -2.85516047935 a.u. (virial theorem = 2.00000000086)
  108. # H. Horn, Jan. 92
  109. *
  110. 3 s
  111. 38.354936737 .23814288905E-01
  112. 5.7689081479 .15490906777
  113. 1.2399407035 .46998096633
  114. 1 s
  115. .29757815953 1.0000000000
  116. *
  117. he DZP
  118. he SVP
  119. he SV(P)
  120. he def-SVP
  121. he def-SV(P)
  122. he def2-SVP
  123. he dhf-SVP
  124. he dhf-SVP-2c
  125. he def2-SV(P)
  126. he dhf-SV(P)
  127. he dhf-SV(P)-2c
  128. # he (4s1p)/[2s1p] {31/1}
  129. # HF(equiv) energy is -2.85516047935 a.u. (virial theorem = 2.00000000086)
  130. *
  131. -> he DZ
  132. -> he P
  133. *
  134. he TZ
  135. he TZV
  136. # he (5s) / [3s] {311}
  137. # HF(equiv) energy is -2.85989542568 a.u. (virial theorem = 1.99999999965)
  138. # H. Horn, Jan. 92
  139. *
  140. 3 s
  141. 98.078321616 .75803064967E-02
  142. 14.764404247 .54848620937E-01
  143. 3.3185831473 .22074382186
  144. 1 s
  145. .87413869551 1.0000000000
  146. 1 s
  147. .24459897208 1.0000000000
  148. *
  149. he def-QZV
  150. he def2-QZV
  151. he QZV
  152. he QZ
  153. # he (8s) / [4s] {5111}
  154. # HF(equiv) energy is -2.86162483918 a.u. (virial theorem = 2.00000000020)
  155. *
  156. 5 s
  157. 1144.6470809 .35861578618E-03
  158. 171.64596667 .27725434466E-02
  159. 39.066056254 .14241892216E-01
  160. 11.051401989 .55457352277E-01
  161. 3.5725574473 .16170511810
  162. 1 s
  163. 1.2429415962 .33177883833
  164. 1 s
  165. .44807668730 .42014033068
  166. 1 s
  167. .16411579128 .18652273014
  168. *
  169. he def-QZVP
  170. he def2-QZVP
  171. he dhf-QZVP
  172. he dhf-QZVP-2c
  173. he QZVP
  174. he QZP
  175. he def-QZVPP
  176. he def2-QZVPP
  177. he dhf-QZVPP
  178. he dhf-QZVPP-2c
  179. he QZVPP
  180. he QZPP
  181. # he (8s3p2d1f)/[4s3p2d1f] {5111/111/11/1}
  182. # HF(equiv) energy is -2.86162483918 a.u. (virial theorem = 2.00000000020)
  183. # QZV+P(cc-pVQZ)
  184. *
  185. -> he QZV
  186. -> he PPP
  187. *
  188. he TZP
  189. he TZVP
  190. he def-TZVP
  191. he def2-TZVP
  192. he dhf-TZVP
  193. he dhf-TZVP-2c
  194. # HF(equiv) energy is -2.85989542568 a.u. (virial theorem = 1.99999999965)
  195. # (5s1p)/[3s1p] {311/1}
  196. *
  197. -> he TZ
  198. -> he P
  199. *
  200. he TZVPP
  201. he def-TZVPP
  202. he def2-TZVPP
  203. he dhf-TZVPP
  204. he dhf-TZVPP-2c
  205. # he (5s2p1d)/[3s2p1d] {311/11/1}
  206. # HF(equiv) energy is -2.85989542568 a.u. (virial theorem = 1.99999999965)
  207. # TZ + polarization functions from cc-pVTZ basis (Dunning)
  208. *
  209. -> he TZ
  210. -> he PP
  211. *
  212. he TZVPPP
  213. # HF(equiv) energy is -2.85989542568 a.u. (virial theorem = 1.99999999965)
  214. # TZ + polarization functions from cc-pVQZ basis (Dunning)
  215. *
  216. -> he TZ
  217. -> he PPP
  218. *
  219. he P
  220. # additional p-GTO
  221. # Ref.: R. Ahlrichs 13.08.92
  222. *
  223. 1 p
  224. 1.000 1.000
  225. *
  226. he PP
  227. # polarization functions of the cc-pVTZ basis (Dunning)
  228. *
  229. 1 p
  230. 3.04400000 1.0000000000
  231. 1 p
  232. 0.75800000 1.0000000000
  233. 1 d
  234. 1.96500000 1.0000000000
  235. *
  236. he PPP
  237. # polarization functions of the cc-pVQZ basis (Dunning)
  238. *
  239. 1 p
  240. 5.99400000 1.0000000000
  241. 1 p
  242. 1.74500000 1.0000000000
  243. 1 p
  244. 0.56000000 1.0000000000
  245. 1 d
  246. 4.29900000 1.0000000000
  247. 1 d
  248. 1.22300000 1.0000000000
  249. 1 f
  250. 2.68000000 1.0000000000
  251. *
  252. he (6s)[3s]
  253. # he (6s) / [3s] {411}
  254. # HF(equiv) energy is -2.86115334531 a.u. (virial theorem = 2.00000000011)
  255. # H. Horn, Jan. 92
  256. *
  257. 4 s
  258. 234.06372361 .25863029562E-02
  259. 35.174049102 .19523884266E-01
  260. 7.9911142747 .90981807824E-01
  261. 2.2124231186 .27200557563
  262. 1 s
  263. .66706986189 1.0000000000
  264. 1 s
  265. .20894755378 1.0000000000
  266. *
  267. ###############################################################################
  268. # atomic SCF calculation of ---> He(1S) 4s (uncontracted) <---
  269. # SCF energy is -2.8551604793 a.u. (virial theorem = 2.000000001)
  270. # obtained from Huzinaga 4s E(1S)=-2.855160382 by reoptimization
  271. # H.Horn, Jan. 92
  272. ###############################################################################
  273. # exponents coefficients
  274. # 1s
  275. # 38.354936737 .23814288905E-01
  276. # 5.7689081479 .15490906777
  277. # 1.2399407035 .46998096633
  278. # .29757815953 .51301521330
  279. # eigenvalue -.9141507
  280. # occupation 2.0000000
  281. ###############################################################################
  282. *
  283. ###############################################################################
  284. # atomic SCF calculation of ---> He(1S) 5s (uncontracted) <---
  285. # SCF energy is -2.8598954257 a.u. (virial theorem = 2.000000000)
  286. # obtained from Huzinaga 5s E(1S)=-2.859894933 by reoptimization
  287. # H.Horn, Jan. 92
  288. ###############################################################################
  289. # exponents coefficients
  290. # 1s
  291. # 98.078321616 .75803064967E-02
  292. # 14.764404247 .54848620937E-01
  293. # 3.3185831473 .22074382186
  294. # .87413869551 .48742593914
  295. # .24459897208 .39750711410
  296. # eigenvalue -.9168701
  297. # occupation 2.0000000
  298. ###############################################################################
  299. *
  300. ###############################################################################
  301. # atomic SCF calculation of ---> He(1S) 6s (uncontracted) <---
  302. # SCF energy is -2.8611533453 a.u. (virial theorem = 2.000000000)
  303. # obtained from Huzinaga 6s E(1S)=-2.861116390 by reoptimization
  304. # H.Horn, Jan. 92
  305. ###############################################################################
  306. # exponents coefficients
  307. # 1s
  308. # 234.06372361 .25863029562E-02
  309. # 35.174049102 .19523884266E-01
  310. # 7.9911142747 .90981807824E-01
  311. # 2.2124231186 .27200557563
  312. # .66706986189 .47802176741
  313. # .20894755378 .30784743973
  314. # eigenvalue -.9176246
  315. # occupation 2.0000000
  316. ###############################################################################
  317. *
  318. ###############################################################################
  319. # atomic SCF calculation of ---> He(1S) 7s (uncontracted) <---
  320. # SCF energy is -2.8615142282 a.u. (virial theorem = 2.000000000)
  321. # obtained from Huzinaga 7s E(1S)=-2.86149113 by reoptimization
  322. # H.Horn, Jan. 92
  323. ###############################################################################
  324. # exponents coefficients
  325. # 1s
  326. # 529.19199478 .93806508295E-03
  327. # 79.421433857 .72016684341E-02
  328. # 18.073670541 .35919229953E-01
  329. # 5.0913042043 .12765090615
  330. # 1.6104840113 .30837189372
  331. # .53666299546 .45313580467
  332. # .18337404236 .23909631548
  333. # eigenvalue -.9178486
  334. # occupation 2.0000000
  335. ###############################################################################
  336. *
  337. ###############################################################################
  338. # atomic SCF calculation of ---> He(1S) 8s (uncontracted) <---
  339. # SCF energy is -2.8616248392 a.u. (virial theorem = 2.000000000)
  340. # obtained from Huzinaga 8s E(1S)=-2.861609442 by reoptimization
  341. # H.Horn, Jan. 92
  342. ###############################################################################
  343. # exponents coefficients
  344. # 1s
  345. # 1144.6470809 .35861578618E-03
  346. # 171.64596667 .27725434466E-02
  347. # 39.066056254 .14241892216E-01
  348. # 11.051401989 .55457352277E-01
  349. # 3.5725574473 .16170511810
  350. # 1.2429415962 .33177883833
  351. # .44807668730 .42014033068
  352. # .16411579128 .18652273014
  353. # eigenvalue -.9179192
  354. # occupation 2.0000000
  355. ###############################################################################
  356. *
  357. ###############################################################################
  358. # atomic SCF calculation of ---> He(1S) 9s (uncontracted) <---
  359. # SCF energy is -2.8616607350 a.u. (virial theorem = 2.000000000)
  360. # obtained from Huzinaga 9s E(1S)=-2.86165232 by reoptimization
  361. # H.Horn, Jan. 92
  362. ###############################################################################
  363. # exponents coefficients
  364. # 1s
  365. # 2385.3120974 .14345178176E-03
  366. # 357.49601374 .11124932338E-02
  367. # 81.362445472 .57884315617E-02
  368. # 23.036114463 .23545943567E-01
  369. # 7.4979686738 .76670873521E-01
  370. # 2.6721333459 .19146237356
  371. # 1.0001530666 .34464927665
  372. # .38443158848 .38369698540
  373. # .14906312523 .14624778510
  374. # eigenvalue -.9179426
  375. # occupation 2.0000000
  376. ###############################################################################
  377. *
  378. ###############################################################################
  379. # atomic SCF calculation of ---> He(1S) 10s (uncontracted) <---
  380. # SCF energy is -2.8616729784 a.u. (virial theorem = 1.999999998)
  381. # obtained from Huzinaga 10s E(1S)=-2.861669230 by reoptimization
  382. # H.Horn, Jan. 92
  383. ###############################################################################
  384. # exponents coefficients
  385. # 1s
  386. # 4814.6716358 -.59679760329E-04
  387. # 721.30145514 -.46351494398E-03
  388. # 164.15096845 -.24258211306E-02
  389. # 46.484730971 -.10068382091E-01
  390. # 15.155359406 -.34743762390E-01
  391. # 5.4514941291 -.98245704912E-01
  392. # 2.0913481007 -.21630336996
  393. # .83027343650 -.34923409013
  394. # .33669866918 -.34668754895
  395. # .13694825656 -.11526644871
  396. # eigenvalue -.9179508
  397. # occupation 2.0000000
  398. ###############################################################################
  399. *
  400. ###############################################################################
  401. # atomic SCF calculation of ---> He(1S) 12s (uncontracted) <---
  402. # SCF energy is -2.8616789571 a.u. (virial theorem = 2.000000000)
  403. # H.Horn, Jan. 92
  404. ###############################################################################
  405. # exponents coefficients
  406. # 1s
  407. # 18090.120065 .11418815376E-04
  408. # 2709.1178842 .88772362512E-04
  409. # 616.52601505 .46646091211E-03
  410. # 174.62035515 .19631138872E-02
  411. # 56.962936991 .70666924686E-02
  412. # 20.560179126 .22274000464E-01
  413. # 8.0088790177 .60865066957E-01
  414. # 3.2990643602 .13869490855
  415. # 1.4073232012 .25156787873
  416. # .61209345074 .34077008845
  417. # .27021455576 .27715625027
  418. # .11860485465 .72728333286E-01
  419. # eigenvalue -.9179548
  420. # occupation 2.0000000
  421. ###############################################################################
  422. *
  423. he sto-3g hondo
  424. # HF(equiv) energy is -2.80778395768 a.u. (virial theorem = 2.00560670210)
  425. *
  426. 3 s
  427. 6.3624214 0.15432897
  428. 1.1589230 0.53532814
  429. 0.31364979 0.44463454
  430. *
  431. he 3-21g hondo
  432. # HF(equiv) energy is -2.83567987364 a.u. (virial theorem = 2.00001607323)
  433. # 3-21g from hondo basis set library
  434. *
  435. 2 s
  436. 13.626700 0.17523000
  437. 1.9993500 0.89348300
  438. 1 s
  439. 0.38299300 1.0000000
  440. *
  441. he 6-311G
  442. he 6-311G*
  443. # HF(equiv) energy is -2.85989542457 a.u. (virial theorem = 1.99999763731)
  444. # obtained from EMSL Basis Set Exchange Library 8/30/07 11:51 PM
  445. # Valence Triple Zeta
  446. *
  447. 3 s
  448. 98.1243000 0.0287452
  449. 14.7689000 0.2080610
  450. 3.3188300 0.8376350
  451. 1 s
  452. 0.8740470 1.0000000
  453. 1 s
  454. 0.2445640 1.0000000
  455. *
  456. he 6-311G**
  457. # HF(equiv) energy is -2.85989542457 a.u. (virial theorem = 1.99999763731)
  458. # Ref.: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, JCP 72, 650 (1980)
  459. # obtained from EMSL Basis Set Exchange Library 8/30/07 11:51 PM
  460. # Valence Triple Zeta + Polarization on all atoms
  461. *
  462. -> he 6-311G
  463. -> he 6-311G-pol
  464. *
  465. he 6-311G-pol
  466. # Ref.: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, JCP 72, 650 (1980)
  467. # obtained from EMSL Basis Set Exchange Library 8/30/07 11:51 PM
  468. # Polarization function for 6-311G** basis set
  469. *
  470. 1 p
  471. 0.7500000 1.0000000
  472. *
  473. he 6-311G(2df,2pd)
  474. # HF(equiv) energy is -2.85989542457 a.u. (virial theorem = 1.99999763731)
  475. # Ref.: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
  476. # obtained from EMSL Basis Set Exchange Library 8/30/07 11:51 PM
  477. # Valence Triple Zeta + Double Polarization
  478. *
  479. -> he 6-311G
  480. -> he 6-311G-dpol
  481. *
  482. he 6-311G-dpol
  483. # Ref.: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
  484. # obtained from EMSL Basis Set Exchange Library 8/30/07 11:51 PM
  485. # Double Polarization functions for 6-311G(2df,2pd) basis set
  486. *
  487. 1 p
  488. 1.5000000 1.0000000
  489. 1 p
  490. 0.3750000 1.0000000
  491. 1 d
  492. 2.0000000 1.0000000
  493. *
  494. ###############################################################################
  495. # correlation consistent basis sets
  496. ###############################################################################
  497. *
  498. he cc-pVDZ
  499. # he (4s1p) / [2s1p]
  500. # HF(equiv) energy is -2.85516047724 a.u. (virial theorem = 2.00000548510)
  501. # Ref.: T.H. Dunning; JCP 90, 1007 (1989).
  502. # Correlation Consistent Polarized Valence Double Zeta (cc-pVDZ) Basis
  503. *
  504. 3 s
  505. 38.360000000 0.23809000000E-01
  506. 5.7700000000 0.15489100000
  507. 1.2400000000 0.46998700000
  508. 1 s
  509. 0.29760000000 1.0000000000
  510. 1 p
  511. 1.2750000000 1.0000000000
  512. *
  513. he aug-cc-pVDZ
  514. he YP-aug-cc-pVDZ
  515. # he (5s2p) / [3s2p]
  516. # HF(equiv) energy is -2.85570466771 a.u. (virial theorem = 1.99640251564)
  517. # Ref.: T.H. Dunning; JCP 90, 1007 (1989).
  518. # Diffuse Function Augmented Polarized Valence Double Zeta (aug-cc-pVDZ)
  519. *
  520. -> he cc-pVDZ
  521. -> he aug-D
  522. *
  523. he aug-D
  524. # he (1s1p)
  525. *
  526. 1 s
  527. 0.07255000 1.00000000
  528. 1 p
  529. 0.24730000 1.00000000
  530. *
  531. he d-aug-cc-pVDZ
  532. # HF energy is -2.8557093860 a.u. (virial theorem = 1.996417790)
  533. # he D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  534. *
  535. -> he cc-pVDZ
  536. -> he aug-D
  537. -> he d-aug-D
  538. *
  539. he d-aug-D
  540. # he (1s1p)
  541. *
  542. 1 s
  543. 0.0177000 1.0000000
  544. 1 p
  545. 0.0480000 1.0000000
  546. *
  547. he cc-pVTZ
  548. # he (5s2p1d) / [3s2p1d]
  549. # HF(equiv) energy is -2.86115334478 a.u. (virial theorem = 1.99999869951)
  550. # Correlation Consistent Polarized Valence Triple Zeta (cc-pVTZ) Basis
  551. *
  552. 4 s
  553. 234.0000000000 0.0025870000
  554. 35.1600000000 0.0195330000
  555. 7.9890000000 0.0909980000
  556. 2.2120000000 0.2720500000
  557. 1 s
  558. 0.6669000000 1.0000000000
  559. 1 s
  560. 0.2089000000 1.0000000000
  561. 1 p
  562. 3.0440000000 1.0000000000
  563. 1 p
  564. 0.7580000000 1.0000000000
  565. 1 d
  566. 1.9650000000 1.0000000000
  567. *
  568. he aug-cc-pVTZ
  569. he YP-aug-cc-pVTZ
  570. # he (6s3p2d) / [4s3p2d]
  571. # HF(equiv) energy is -2.86118342612 a.u. (virial theorem = 1.99948795443)
  572. # Diffuse Function Augmented Polarized Valence Triple Zeta (aug-cc-pVTZ)
  573. *
  574. -> he cc-pVTZ
  575. -> he aug-T
  576. *
  577. he aug-T
  578. # he (1s1p1d)
  579. *
  580. 1 s
  581. 0.05138000 1.00000000
  582. 1 p
  583. 0.19930000 1.00000000
  584. 1 d
  585. 0.45920000 1.00000000
  586. *
  587. he d-aug-cc-pVTZ
  588. # HF energy is -2.8611838687 a.u. (virial theorem = 1.999502113)
  589. # he D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  590. *
  591. -> he cc-pVTZ
  592. -> he aug-T
  593. -> he d-aug-T
  594. *
  595. he d-aug-T
  596. # he (1s1p1d)
  597. *
  598. 1 s
  599. 0.0126000 1.0000000
  600. 1 p
  601. 0.0524000 1.0000000
  602. 1 d
  603. 0.1070000 1.0000000
  604. *
  605. he cc-pVQZ
  606. # he (6s3p2d1f) / [4s3p2d1f]
  607. # HF(equiv) energy is -2.86151422723 a.u. (virial theorem = 1.99999981214)
  608. # Correlation Consistent Polarized Valence Quadruple Zeta (cc-pVQZ) Basis
  609. *
  610. 4 s
  611. 528.5000000000 0.0009400000
  612. 79.3100000000 0.0072140000
  613. 18.0500000000 0.0359750000
  614. 5.0850000000 0.1277820000
  615. 1 s
  616. 1.6090000000 1.0000000000
  617. 1 s
  618. 0.5363000000 1.0000000000
  619. 1 s
  620. 0.1833000000 1.0000000000
  621. 1 p
  622. 5.9940000000 1.0000000000
  623. 1 p
  624. 1.7450000000 1.0000000000
  625. 1 p
  626. 0.5600000000 1.0000000000
  627. 1 d
  628. 4.2990000000 1.0000000000
  629. 1 d
  630. 1.2230000000 1.0000000000
  631. 1 f
  632. 2.6800000000 1.0000000000
  633. *
  634. he aug-cc-pVQZ
  635. he YP-aug-cc-pVQZ
  636. # he (7s4p3d2f) / [5s4p3d2f]
  637. # HF(equiv) energy is -2.86152199563 a.u. (virial theorem = 1.99987705281)
  638. # Diffuse Function Augmented Polarized Valence Quadruple Zeta (aug-cc-pVQZ)
  639. *
  640. -> he cc-pVQZ
  641. -> he aug-Q
  642. *
  643. he aug-Q
  644. # he (1s1p1d1f)
  645. *
  646. 1 s
  647. 0.481900000E-01 1.00000000
  648. 1 p
  649. 0.162600000 1.00000000
  650. 1 d
  651. 0.351000000 1.00000000
  652. 1 f
  653. 0.690600000 1.00000000
  654. *
  655. he d-aug-cc-pVQZ
  656. # HF energy is -2.8615223391 a.u. (virial theorem = 1.999880587)
  657. # he D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  658. *
  659. -> he cc-pVQZ
  660. -> he aug-Q
  661. -> he d-aug-Q
  662. *
  663. he d-aug-Q
  664. # he (1s1p1d1f)
  665. *
  666. 1 s
  667. 0.0127000 1.0000000
  668. 1 p
  669. 0.0472000 1.0000000
  670. 1 d
  671. 0.1010000 1.0000000
  672. 1 f
  673. 0.1780000 1.0000000
  674. *
  675. he cc-pV5Z
  676. # he (8s4p3d2f1g) / [5s4p3d2f1g]
  677. # HF(equiv) energy is -2.86162483458 a.u. (virial theorem = 2.00000005965)
  678. # Ref.: T.H. Dunning, D. Woon, K.A. Peterson (unpublished)
  679. # Correlation Consistent Polarized Valence Quintuple Zeta (cc-pV5Z) Basis
  680. *
  681. 4 s
  682. 1145.0000000000 0.0003590000
  683. 171.7000000000 0.0027710000
  684. 39.0700000000 0.0142510000
  685. 11.0400000000 0.0555660000
  686. 1 s
  687. 3.5660000000 1.0000000000
  688. 1 s
  689. 1.2400000000 1.0000000000
  690. 1 s
  691. 0.4473000000 1.0000000000
  692. 1 s
  693. 0.1640000000 1.0000000000
  694. 1 p
  695. 10.1530000000 1.0000000000
  696. 1 p
  697. 3.6270000000 1.0000000000
  698. 1 p
  699. 1.2960000000 1.0000000000
  700. 1 p
  701. 0.4630000000 1.0000000000
  702. 1 d
  703. 7.6660000000 1.0000000000
  704. 1 d
  705. 2.6470000000 1.0000000000
  706. 1 d
  707. 0.9140000000 1.0000000000
  708. 1 f
  709. 5.4110000000 1.0000000000
  710. 1 f
  711. 1.7070000000 1.0000000000
  712. 1 g
  713. 3.4300000000 1.0000000000
  714. *
  715. he aug-cc-pV5Z-old
  716. # he (9s5p4d3f2g) / [6s5p4d3f2g]
  717. # HF(equiv) energy is -2.86162748595 a.u. (virial theorem = 1.99995404674)
  718. # Ref.: T.H. Dunning, D. Woon, K.A. Peterson (unpublished)
  719. # Diffuse Function Augmented Polarized Valence Quintuple Zeta (aug-cc-pV5Z)
  720. *
  721. -> he cc-pV5Z
  722. -> he aug-5-old
  723. *
  724. he aug-5-old
  725. # he (1s1p1d1f1g)
  726. *
  727. 1 s
  728. 0.0310900 1.00000000
  729. 1 p
  730. 0.1400000 1.00000000
  731. 1 d
  732. 0.2892000 1.00000000
  733. 1 f
  734. 0.5345000 1.00000000
  735. 1 g
  736. 0.7899000 1.00000000
  737. *
  738. he aug-cc-pV5Z
  739. he YP-aug-cc-pV5Z
  740. # he (9s5p4d3f2g) / [6s5p4d3f2g]
  741. # HF(equiv) energy is -2.86162692925 a.u. (virial theorem = 1.99995605853)
  742. # Ref.: Woon, D. E.; Dunning, Jr., T. H. J. Chem. Phys. 1994, 100, 2975-2988.
  743. # Ref.: new diffuse s function : K.A. Peterson (unpublished)
  744. # Diffuse Function Augmented Polarized Valence Quintuple Zeta (aug-cc-pV5Z)
  745. *
  746. -> he cc-pV5Z
  747. -> he aug-5
  748. *
  749. he aug-5
  750. # he (1s1p1d1f1g)
  751. *
  752. 1 s
  753. 0.0466400 1.00000000
  754. 1 p
  755. 0.1400000 1.00000000
  756. 1 d
  757. 0.2892000 1.00000000
  758. 1 f
  759. 0.5345000 1.00000000
  760. 1 g
  761. 0.7899000 1.00000000
  762. *
  763. he d-aug-cc-pV5Z
  764. # HF energy is -2.8616271741 a.u. (virial theorem = 1.999958193)
  765. # he D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  766. *
  767. -> he cc-pV5Z
  768. -> he aug-5
  769. -> he d-aug-5
  770. *
  771. he d-aug-5
  772. # he (1s1p1d1f1g)
  773. *
  774. 1 s
  775. 0.0133000 1.0000000
  776. 1 p
  777. 0.0423000 1.0000000
  778. 1 d
  779. 0.0915000 1.0000000
  780. 1 f
  781. 0.1670000 1.0000000
  782. 1 g
  783. 0.1820000 1.0000000
  784. *
  785. he cc-pV6Z
  786. # he (10s5p4d3f2g1h) -> [6s5p4d3f2g1h]
  787. # HF(equiv) energy is -2.86167296638 a.u. (virial theorem = 2.00000011086)
  788. # Ref.: K.A. Peterson, D.E. Woon, T.H. Dunning, JCP 100, 7410 (1994)
  789. # Ref.: K.A. Peterson, to be published
  790. # Correlation Consistent Polarized Valence Hextuple Zeta (cc-pV6Z) Basis
  791. *
  792. 5 s
  793. 4785.00000 0.600000000E-06
  794. 717.000000 0.470000000E-05
  795. 163.200000 0.244000000E-04
  796. 46.2600000 0.101200000E-03
  797. 15.1000000 0.348600000E-03
  798. 1 s
  799. 5.43700000 1.00000000
  800. 1 s
  801. 2.08800000 1.00000000
  802. 1 s
  803. 0.829700000 1.00000000
  804. 1 s
  805. 0.336600000 1.00000000
  806. 1 s
  807. 0.136900000 1.00000000
  808. 1 p
  809. 0.387000000 1.00000000
  810. 1 p
  811. 0.984000000 1.00000000
  812. 1 p
  813. 2.49800000 1.00000000
  814. 1 p
  815. 6.34200000 1.00000000
  816. 1 p
  817. 16.1040000 1.00000000
  818. 1 d
  819. 0.747000000 1.00000000
  820. 1 d
  821. 1.91000000 1.00000000
  822. 1 d
  823. 4.88600000 1.00000000
  824. 1 d
  825. 12.4980000 1.00000000
  826. 1 f
  827. 1.29200000 1.00000000
  828. 1 f
  829. 3.46200000 1.00000000
  830. 1 f
  831. 9.27600000 1.00000000
  832. 1 g
  833. 2.23600000 1.00000000
  834. 1 g
  835. 6.58600000 1.00000000
  836. 1 h
  837. 4.15900000 1.00000000
  838. *
  839. he aug-cc-pV6Z
  840. # he (11s6p5d4f3g2h) -> [7s6p5d4f3g2h]
  841. # HF(equiv) energy is -2.86167312900 a.u. (virial theorem = 1.99999533922)
  842. # Ref.: K.A. Peterson, D.E. Woon, T.H. Dunning, JCP 100, 7410 (1994)
  843. # Ref.: K.A. Peterson, to be published
  844. # Ref.: K.A. Peterson, D.E. Woon (unpublished)
  845. # Diffuse Function Augmented Polarized Valence Hextuple Zeta (aug-cc-pV6Z)
  846. *
  847. -> he cc-pV6Z
  848. -> he aug-6
  849. *
  850. he aug-6
  851. # he (1s1p1d1f1g1h)
  852. # Ref.: K.A. Peterson, D.E. Woon (unpublished)
  853. *
  854. 1 s
  855. 0.447300000E-01 1.00000000
  856. 1 p
  857. 0.128000000 1.00000000
  858. 1 d
  859. 0.241000000 1.00000000
  860. 1 f
  861. 0.407000000 1.00000000
  862. 1 g
  863. 0.686000000 1.00000000
  864. 1 h
  865. 1.01600000 1.00000000
  866. *
  867. he cc-pVDZ-F12
  868. # K.A. Peterson, T.B. Adler, H.-J. Werner, J. Chem. Phys. 128, 084102 (2008).
  869. # Recommended F12 exponent is 0.9.
  870. # Downloaded from K.A. Peterson's homepage on November 14, 2008.
  871. *
  872. 6 s
  873. 234.0000000 0.2587000000E-02
  874. 35.16000000 0.1953300000E-01
  875. 7.989000000 0.9099800000E-01
  876. 2.212000000 0.2720500000
  877. 0.6669000000 0.4780650000
  878. 0.2089000000 0.3077370000
  879. 1 s
  880. 0.6669000000 1.000000000
  881. 1 s
  882. 0.2089000000 1.000000000
  883. 1 s
  884. 0.5138000000E-01 1.000000000
  885. 1 p
  886. 0.9781000000 1.000000000
  887. 1 p
  888. 0.3590000000 1.000000000
  889. *
  890. he cc-pVTZ-F12
  891. # K.A. Peterson, T.B. Adler, H.-J. Werner, J. Chem. Phys. 128, 084102 (2008).
  892. # Recommended F12 exponent is 1.0.
  893. # Downloaded from K.A. Peterson's homepage on November 14, 2008.
  894. *
  895. 7 s
  896. 528.5000000 0.9400000000E-03
  897. 79.31000000 0.7214000000E-02
  898. 18.05000000 0.3597500000E-01
  899. 5.085000000 0.1277820000
  900. 1.609000000 0.3084700000
  901. 0.5363000000 0.4530520000
  902. 0.1833000000 0.2388840000
  903. 1 s
  904. 1.609000000 1.000000000
  905. 1 s
  906. 0.5363000000 1.000000000
  907. 1 s
  908. 0.1833000000 1.000000000
  909. 1 s
  910. 0.4819000000E-01 1.000000000
  911. 1 p
  912. 3.702600000 1.000000000
  913. 1 p
  914. 1.228400000 1.000000000
  915. 1 p
  916. 0.4075000000 1.000000000
  917. 1 d
  918. 0.6525000000 1.000000000
  919. *
  920. he cc-pVQZ-F12
  921. # K.A. Peterson, T.B. Adler, H.-J. Werner, J. Chem. Phys. 128, 084102 (2008).
  922. # Recommended F12 exponent is 1.1.
  923. # Downloaded from K.A. Peterson's homepage on November 14, 2008.
  924. *
  925. 8 s
  926. 1145.000000 0.3590000000E-03
  927. 171.7000000 0.2771000000E-02
  928. 39.07000000 0.1425100000E-01
  929. 11.04000000 0.5556600000E-01
  930. 3.566000000 0.1620910000
  931. 1.240000000 0.3321970000
  932. 0.4473000000 0.4196150000
  933. 0.1640000000 0.1861280000
  934. 1 s
  935. 3.566000000 1.000000000
  936. 1 s
  937. 1.240000000 1.000000000
  938. 1 s
  939. 0.4473000000 1.000000000
  940. 1 s
  941. 0.1640000000 1.000000000
  942. 1 s
  943. 0.4664000000E-01 1.000000000
  944. 1 p
  945. 7.667800000 1.000000000
  946. 1 p
  947. 2.765100000 1.000000000
  948. 1 p
  949. 0.9971000000 1.000000000
  950. 1 p
  951. 0.3596000000 1.000000000
  952. 1 d
  953. 0.9239000000 1.000000000
  954. 1 d
  955. 0.4420000000 1.000000000
  956. 1 f
  957. 0.7445000000 1.000000000
  958. *
  959. ###############################################################################
  960. # augmented basis sets for response properties
  961. ###############################################################################
  962. he D(SVP)
  963. *
  964. 1 p
  965. 0.22039119441 1.0000000000
  966. *
  967. he def2-SVPD
  968. *
  969. -> he def2-SVP
  970. -> he D(SVP)
  971. *
  972. he D(TZVPP)
  973. *
  974. 1 p
  975. 0.19404104917 1.0000000000
  976. *
  977. he def2-TZVPPD
  978. *
  979. -> he def2-TZVPP
  980. -> he D(TZVPP)
  981. *
  982. he def2-TZVPD
  983. *
  984. -> he def2-TZVP
  985. -> he D(TZVPP)
  986. *
  987. he D(QZVPP)
  988. *
  989. 1 p
  990. 0.16298923122 1.0000000000
  991. *
  992. he def2-QZVPPD
  993. *
  994. -> he def2-QZVPP
  995. -> he D(QZVPP)
  996. *
  997. he def2-QZVPD
  998. *
  999. -> he def2-QZVP
  1000. -> he D(QZVPP)
  1001. *
  1002. ################################################################################
  1003. $ehtdef definitions=1
  1004. 1S(DZ) basis=he DZ
  1005. ################################################################################
  1006. $ehtao
  1007. *
  1008. 1S(DZ) ehtdata (4d20.14)
  1009. # SCF energy is -2.8551604793 a.u.
  1010. #
  1011. 1 s eigenvalue=-.91415073811713D+00 nsaos=2
  1012. .59263273656581D+00 .51301521330141D+00
  1013. $end
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