[molpro-user] Fwd: Request for solve of problem (Molpro)

[Abolfazl Shiroudi]

Merry Christmas & Happy New Year. Some of calculations in my thesis are
with Molpro. I am some problems with molpro about how to input occupied and
closed-shell orbitals for grand state of benzene. Normally, it is necessary
to define the orbital subspace for the CASSCF and MRCI calculations using
core, closed and occ keywords. Some of calculations are done but some of
them are remaining. This is my input file about benzene.

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;

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

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

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



ccsd(t)

casscf

mrci

---

if it is not correct, can you correct it. I am looking forward to hearing
as soon as possible. Thanks in advance.


With Best Regards,
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