[molpro-user] Problem with the calculations of CCSD(T) & CASSCF for benzene

[Abolfazl Shiroudi]

Dear Molpro-users,



I would like to calculate the CCSD(T) and CASSCF for benzene. This is my
input file for benzene, but I can’t calculate it and I see the error
message:

NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD
TRIED:    1.60



Could any molpro-users help me about solve this problem. Thanks in advance.



Best Regards,



***,benzene-singlet in a 6-31g* basis-optimization

memory,800,m

units=angstrom

gemotyp=xyz

geometry={

12

benzene-singlet b3lyp/aug-cc-pvdz optimized structure

 C                  0.00000000    1.39954800    0.00000000

 C                  1.21204412    0.69977400    0.00000000

 C                 -1.21204412    0.69977400    0.00000000

 C                  1.21204412   -0.69977400    0.00000000

 C                  0.00000000   -1.39954800    0.00000000

 C                 -1.21204412   -0.69977400    0.00000000

 H                  0.00000000    2.49056200    0.00000000

 H                  2.15688996    1.24528100    0.00000000

 H                 -2.15688996    1.24528100    0.00000000

 H                  2.15688996   -1.24528100    0.00000000

 H                  0.00000000   -2.49056200    0.00000000

 H                 -2.15688996   -1.24528100    0.00000000

}



basis=6-31g*

{hf;

wf,42,1,0;}



{ccsd(t)

core,1,0,1,0,1,0,0,0;}



{casscf

closed,6,1,4,1,5,1,3,0;

occ,6,1,4,1,5,1,3,0;

wf,42,1,0;}

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