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  1. echo
  2. title "Test of cDFT"
  3. start Combine-cDFT
  4.  
  5. geometry strc1 units angstroms print xyz autosym 0.001# noautoz noautosym
  6. Ru 5.08737 -0.08597 -0.19995
  7. C 5.73479 2.76223 -0.71421
  8. C 5.24240 1.69734 -2.72369
  9. C 5.43121 2.86628 -3.44577
  10. C 5.78843 4.04905 -2.78043
  11. C 5.93599 3.96782 -1.39254
  12. C 5.87550 2.61092 0.74878
  13. C 5.70826 1.16114 2.56124
  14. C 6.08225 2.15555 3.45317
  15. C 6.37401 3.44418 2.98152
  16. C 6.25831 3.64864 1.60303
  17. H 4.96626 0.77354 -3.21831
  18. H 5.29790 2.85259 -4.52318
  19. H 6.20815 4.86007 -0.84056
  20. H 5.48017 0.15904 2.90497
  21. H 6.14727 1.92267 4.51159
  22. H 6.47415 4.63044 1.19770
  23. N 5.59949 1.36652 1.23264
  24. N 5.38964 1.62651 -1.38455
  25. C 6.18820 -2.38593 1.31608
  26. C 3.90500 -2.20345 1.72560
  27. C 3.91449 -3.31779 2.55129
  28. C 5.11328 -4.01182 2.77533
  29. C 6.25383 -3.51534 2.13700
  30. C 7.35634 -1.81305 0.61558
  31. C 8.11232 -0.16282 -0.84075
  32. C 9.41727 -0.62657 -0.76584
  33. C 9.72028 -1.73613 0.03786
  34. C 8.65405 -2.32025 0.72850
  35. H 2.98936 -1.65467 1.53830
  36. H 2.98845 -3.64364 3.01501
  37. H 7.20027 -4.02287 2.28348
  38. H 7.85755 0.69203 -1.45638
  39. H 10.19355 -0.12203 -1.33295
  40. H 8.84580 -3.17892 1.36154
  41. N 7.08857 -0.73382 -0.17297
  42. N 5.00996 -1.73115 1.11248
  43. C 2.30494 -0.38799 -1.17508
  44. C 2.36653 1.19722 0.52735
  45. C 1.00014 1.42588 0.42906
  46. C 0.23973 0.71893 -0.51237
  47. C 0.92879 -0.19632 -1.31629
  48. C 3.08764 -1.33416 -1.99566
  49. C 5.20856 -2.19961 -2.44722
  50. C 4.71138 -3.03965 -3.43750
  51. C 3.34337 -3.01890 -3.70851
  52. C 2.52888 -2.15776 -2.97853
  53. H 2.97316 1.73491 1.24667
  54. H 0.53710 2.15996 1.08132
  55. H 0.37945 -0.75608 -2.06516
  56. H 6.26405 -2.18269 -2.20316
  57. H 5.38687 -3.69347 -3.97852
  58. H 2.91653 -3.66070 -4.47245
  59. H 1.46387 -2.13184 -3.17468
  60. N 4.42769 -1.36014 -1.73757
  61. N 3.02181 0.30915 -0.24667
  62. C 6.00013 5.33753 -3.52816
  63. H 5.09728 5.61815 -4.08286
  64. H 6.25639 6.15997 -2.85567
  65. H 6.80760 5.23312 -4.26235
  66. C 6.80452 4.54459 3.91311
  67. H 7.82468 4.36371 4.27428
  68. H 6.79173 5.52075 3.42154
  69. H 6.15578 4.59268 4.79410
  70. C 5.16195 -5.23339 3.65244
  71. H 4.58092 -6.05060 3.20801
  72. H 6.18536 -5.58759 3.79906
  73. H 4.72501 -5.02755 4.63591
  74. C 11.12544 -2.26147 0.15384
  75. H 11.76864 -1.53263 0.66196
  76. H 11.16441 -3.19675 0.71790
  77. H 11.56079 -2.43805 -0.83588
  78. end
  79. geometry bridge units angstroms print xyz noautoz autosym 0.001 #noautosym
  80. # Bridging ligand
  81. C -1.25383 0.89472 -0.63494
  82. H -1.55969 0.71005 -1.67065
  83. H -1.53119 1.92846 -0.40109
  84. C -2.03274 -0.06932 0.30504
  85. H -1.67393 -1.09321 0.13747
  86. H -1.80393 0.17816 1.34800
  87. end
  88. geometry strc2 units angstroms print xyz noautoz autosym 0.001 #noautosym
  89. C -5.78068 0.54658 0.77080
  90. C -5.46488 -0.58149 -1.24035
  91. C -4.08962 -0.60144 -1.07208
  92. C -3.52745 -0.02754 0.07498
  93. C -4.39698 0.56068 0.99133
  94. C -6.76099 1.12847 1.71171
  95. C -9.01773 1.44797 2.19375
  96. C -8.72275 2.14675 3.35955
  97. C -7.38619 2.34250 3.70110
  98. C -6.39851 1.82938 2.86624
  99. H -5.92997 -1.03856 -2.10518
  100. H -3.47365 -1.08911 -1.82205
  101. H -3.99966 1.00183 1.89856
  102. H -10.04220 1.26904 1.89085
  103. H -9.52969 2.52269 3.97888
  104. H -7.11582 2.88447 4.60187
  105. H -5.35445 1.97553 3.11627
  106. N -8.06719 0.95121 1.38232
  107. N -6.30110 -0.02887 -0.34269
  108. Re -8.48996 -0.26950 -0.41461
  109. Cl -7.96797 -2.18924 1.12754
  110. O -8.93989 2.21896 -2.20842
  111. O -11.53390 -0.63582 0.08731
  112. O -8.53567 -2.17916 -2.85909
  113. C -8.78398 1.27884 -1.53867
  114. C -10.40450 -0.50862 -0.13230
  115. C -8.56120 -1.46210 -1.94733
  116. end
  117.  
  118. geometry hybrid units angstroms print xyz noautoz autosym 0.001 #noautosym
  119. Ru 5.08737 -0.08597 -0.19995 # atom no. 1
  120. C 5.73479 2.76223 -0.71421
  121. C 5.24240 1.69734 -2.72369
  122. C 5.43121 2.86628 -3.44577
  123. C 5.78843 4.04905 -2.78043
  124. C 5.93599 3.96782 -1.39254
  125. C 5.87550 2.61092 0.74878
  126. C 5.70826 1.16114 2.56124
  127. C 6.08225 2.15555 3.45317
  128. C 6.37401 3.44418 2.98152
  129. C 6.25831 3.64864 1.60303
  130. H 4.96626 0.77354 -3.21831
  131. H 5.29790 2.85259 -4.52318
  132. H 6.20815 4.86007 -0.84056
  133. H 5.48017 0.15904 2.90497
  134. H 6.14727 1.92267 4.51159
  135. H 6.47415 4.63044 1.19770
  136. N 5.59949 1.36652 1.23264
  137. N 5.38964 1.62651 -1.38455
  138. C 6.18820 -2.38593 1.31608
  139. C 3.90500 -2.20345 1.72560
  140. C 3.91449 -3.31779 2.55129
  141. C 5.11328 -4.01182 2.77533
  142. C 6.25383 -3.51534 2.13700
  143. C 7.35634 -1.81305 0.61558
  144. C 8.11232 -0.16282 -0.84075
  145. C 9.41727 -0.62657 -0.76584
  146. C 9.72028 -1.73613 0.03786
  147. C 8.65405 -2.32025 0.72850
  148. H 2.98936 -1.65467 1.53830
  149. H 2.98845 -3.64364 3.01501
  150. H 7.20027 -4.02287 2.28348
  151. H 7.85755 0.69203 -1.45638
  152. H 10.19355 -0.12203 -1.33295
  153. H 8.84580 -3.17892 1.36154
  154. N 7.08857 -0.73382 -0.17297
  155. N 5.00996 -1.73115 1.11248
  156. C 2.30494 -0.38799 -1.17508
  157. C 2.36653 1.19722 0.52735
  158. C 1.00014 1.42588 0.42906
  159. C 0.23973 0.71893 -0.51237
  160. C 0.92879 -0.19632 -1.31629
  161. C 3.08764 -1.33416 -1.99566
  162. C 5.20856 -2.19961 -2.44722
  163. C 4.71138 -3.03965 -3.43750
  164. C 3.34337 -3.01890 -3.70851
  165. C 2.52888 -2.15776 -2.97853
  166. H 2.97316 1.73491 1.24667
  167. H 0.53710 2.15996 1.08132
  168. H 0.37945 -0.75608 -2.06516
  169. H 6.26405 -2.18269 -2.20316
  170. H 5.38687 -3.69347 -3.97852
  171. H 2.91653 -3.66070 -4.47245
  172. H 1.46387 -2.13184 -3.17468
  173. N 4.42769 -1.36014 -1.73757
  174. N 3.02181 0.30915 -0.24667
  175. C 6.00013 5.33753 -3.52816
  176. H 5.09728 5.61815 -4.08286
  177. H 6.25639 6.15997 -2.85567
  178. H 6.80760 5.23312 -4.26235
  179. C 6.80452 4.54459 3.91311
  180. H 7.82468 4.36371 4.27428
  181. H 6.79173 5.52075 3.42154
  182. H 6.15578 4.59268 4.79410
  183. C 5.16195 -5.23339 3.65244
  184. H 4.58092 -6.05060 3.20801
  185. H 6.18536 -5.58759 3.79906
  186. H 4.72501 -5.02755 4.63591
  187. C 11.12544 -2.26147 0.15384
  188. H 11.76864 -1.53263 0.66196
  189. H 11.16441 -3.19675 0.71790
  190. H 11.56079 -2.43805 -0.83588 # atom no. 72
  191. C -1.25383 0.89472 -0.63494 # atom no. 73
  192. H -1.55969 0.71005 -1.67065
  193. H -1.53119 1.92846 -0.40109
  194. C -2.03274 -0.06932 0.30504
  195. H -1.67393 -1.09321 0.13747
  196. H -1.80393 0.17816 1.34800 # atom no. 78
  197. C -5.78068 0.54658 0.77080 # atom no. 79
  198. C -5.46488 -0.58149 -1.24035
  199. C -4.08962 -0.60144 -1.07208
  200. C -3.52745 -0.02754 0.07498
  201. C -4.39698 0.56068 0.99133
  202. C -6.76099 1.12847 1.71171
  203. C -9.01773 1.44797 2.19375
  204. C -8.72275 2.14675 3.35955
  205. C -7.38619 2.34250 3.70110
  206. C -6.39851 1.82938 2.86624
  207. H -5.92997 -1.03856 -2.10518
  208. H -3.47365 -1.08911 -1.82205
  209. H -3.99966 1.00183 1.89856
  210. H -10.04220 1.26904 1.89085
  211. H -9.52969 2.52269 3.97888
  212. H -7.11582 2.88447 4.60187
  213. H -5.35445 1.97553 3.11627
  214. N -8.06719 0.95121 1.38232
  215. N -6.30110 -0.02887 -0.34269
  216. Re -8.48996 -0.26950 -0.41461
  217. Cl -7.96797 -2.18924 1.12754
  218. O -8.93989 2.21896 -2.20842
  219. O -11.53390 -0.63582 0.08731
  220. O -8.53567 -2.17916 -2.85909
  221. C -8.78398 1.27884 -1.53867
  222. C -10.40450 -0.50862 -0.13230
  223. C -8.56120 -1.46210 -1.94733 # atom no. 105
  224. end
  225.  
  226. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  227. basis
  228. H library 6-31g*
  229. O library 6-31g*
  230. C library 6-31g*
  231. N library 6-31g*
  232. Cl library 6-31g*
  233. Ru library stuttgart_rsc_1997_ecp
  234. Re library stuttgart_rsc_1997_ecp
  235. end
  236.  
  237. ecp
  238. Ru library stuttgart_rsc_1997_ecp
  239. Re library stuttgart_rsc_1997_ecp
  240. end
  241.  
  242. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  243. #Fragments for Ru(II) complex
  244. set geometry strc1
  245. charge +2
  246. dft
  247. xc b3lyp
  248. direct
  249. # maxiter 500
  250. vectors input atomic output strc1.mos
  251. mult 2
  252. odft
  253. noprint "final vectors analysis" multipole
  254. end
  255. task dft ignore
  256.  
  257. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  258. #Fragments for bridging ligand
  259. set geometry bridge
  260. charge -1
  261. dft
  262. xc b3lyp
  263. # maxiter 100
  264. direct
  265. vectors input atomic output bridge.mos
  266. mult -2
  267. odft
  268. end
  269. task dft ignore
  270.  
  271. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  272. #Fragments for strc2
  273. set geometry strc2
  274. charge +1
  275. dft
  276. xc b3lyp
  277. direct
  278. # maxiter 500
  279. vectors input atomic output strc2.mos
  280. mult 1
  281. odft
  282. end
  283. task dft ignore
  284.  
  285. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  286.  
  287. #%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  288. #defining constraint for cDFT calculation
  289. set geometry hybrid
  290. charge +2 ## total charge of hybrid complex
  291. dft
  292. xc b3lyp
  293. direct
  294. maxiter 500
  295. mulliken
  296. vectors input fragment strc1.mos bridge.mos strc2.mos output hybrid.mos
  297. mult 1
  298. print "final vectors analysis" multipole
  299.  
  300. ##Ru [Kr] 4d7 5s1
  301. ##Ru(II) [Kr] 4d6
  302. ##Re [Xe] 5d5 6s2
  303. ##Re(I) [Xe] 5d5 6s1
  304.  
  305. cdft 1 72 charge +2.0 #Ru(II)
  306. cdft 1 72 spin 1 # excess spin
  307. cdft 73 78 charge -1.0
  308. cdft 73 78 spin -1
  309. cdft 79 105 charge +1.0 #Re(I)
  310. cdft 79 105 spin 0 # excess spin
  311.  
  312. convergence nolevelshifting
  313. maxiter 10
  314. end
  315.  
  316. set dft:cdft_maxiter 500
  317. task dft ignore
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