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  1. #! Benzene Dimer CCSD(T)/heavy-aug-cc-pVDZ
  2. #
  3. #  This test case comes from studies of the benzene dimer published in
  4. #  C. D. Sherrill, T. Takatani, and E. G. Hohenstein,
  5. #  J. Phys. Chem. A 113, 10146 (2009) [doi: 10.1021/jp9034375]
  6. #
  7. #  The original study used conventional CCSD(T).  Here we test our
  8. #  density-fitted, frozen natural orbital code.  In this particular case,
  9. #  the DF and FNO approximations do not change the counterpoise-corrected
  10. #  interaction energy, which is reported in the paper as -1.33 kcal/mol,
  11. #  and computed here as
  12. #  (-463.221986685419 - 2*(-231.609931343188))*627.509 = -1.33 kcal/mol
  13.  
  14. refnuc    =  614.0996704247507978 #TEST
  15. refscf    = -461.4496976036579099 #TEST
  16. refccsd_t = -463.221986685419     #TEST
  17.  
  18. molecule bz2 {
  19.     X
  20.     X   1  RXX
  21.     X   2  RXX  1  90.0
  22.     C   3  RCC  2  90.0  1   0.0
  23.     C   3  RCC  2  90.0  1  60.0
  24.     C   3  RCC  2  90.0  1 120.0
  25.     C   3  RCC  2  90.0  1 180.0
  26.     C   3  RCC  2  90.0  1 240.0
  27.     C   3  RCC  2  90.0  1 300.0
  28.     H   3  RCH  2  90.0  1   0.0
  29.     H   3  RCH  2  90.0  1  60.0
  30.     H   3  RCH  2  90.0  1 120.0
  31.     H   3  RCH  2  90.0  1 180.0
  32.     H   3  RCH  2  90.0  1 240.0
  33.     H   3  RCH  2  90.0  1 300.0
  34.     X   3  RXX  2  90.0  1   0.0
  35.     X   3  D   16  90.0  2 180.0
  36.     X   3  DRXX 16 90.0  2 180.0
  37.     X  18  RXX 17  90.0 16   0.0
  38.     C  17  RCC 18  90.0 19   0.0
  39.     C  17  RCC 18  90.0 19  60.0
  40.     C  17  RCC 18  90.0 19 120.0
  41.     C  17  RCC 18  90.0 19 180.0
  42.     C  17  RCC 18  90.0 19 240.0
  43.     C  17  RCC 18  90.0 19 300.0
  44.     H  17  RCH 18  90.0 19   0.0
  45.     H  17  RCH 18  90.0 19  60.0
  46.     H  17  RCH 18  90.0 19 120.0
  47.     H  17  RCH 18  90.0 19 180.0
  48.     H  17  RCH 18  90.0 19 240.0
  49.     H  17  RCH 18  90.0 19 300.0
  50.  
  51.     RCC  = 1.3915
  52.     RCH  = 2.4715
  53.     RXX  = 1.00
  54.     D    = 4.0
  55.     DRXX = 4.90
  56.  
  57. }
  58.  
  59. memory 4000 mb
  60.  
  61. set globals {
  62.   basis heavy-aug-cc-pVDZ
  63.   guess sad
  64.   freeze_core true
  65.   scf_type df
  66.   cc_type df
  67. }
  68.  
  69.  
  70. thisenergy = energy('fno-ccsd(t)')
  71.  
  72. compare_values(refnuc, bz2.nuclear_repulsion_energy(), 8, "Nuclear repulsion energy")       #TEST
  73. compare_values(refscf, get_variable("SCF TOTAL ENERGY"),     8, "SCF energy") #TEST
  74. compare_values(refccsd_t, thisenergy,     6, "CCSD(T) energy") #TEST
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