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

[Wanyi Jiang]

Dear Abolfazl,

In your input file, the orbitals defined in "closed" are the same as
the orbitals in "occ".  All orbitals are doubly occupied and there is
only one configuration.  This will result in a HF calculation. To
define a normal active space of more than one configuration in CASSCF
calculation, you have to remove a few occupied HF orbitals from
"closed", and add a few virtual HF orbitals to "occ" to allow the
excitation.  For example, electrons from three doubly occupied HF
orbitals are allowed to excite and three virtual HF orbitals are
allowed to occupy.

{casscf
closed,5,1,3,1,4,1,3,0;
occ,7,1,5,1,6,1,3,0;
wf,42,1,0;}

You may have to check the symmetry of each orbitals to find out what
active orbitals you intend to define.

If you intend to run a CASSCF calculation for one configuration, you
may try to define all occupied orbitals in "occ", but remove a few
occupied orbitals, usually valence orbitals, from the "closed".

Wanyi

On Wed, Jan 23, 2013 at 4:30 AM, Abolfazl Shiroudi <shiroudi at gmail.com> wrote:
> 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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