[molpro-user] casscf

[Yurii Vlasov]

I'm sorry, I have already solved the problem





2011/2/26 Yurii Vlasov <vlasov.yura at gmail.com>

> Dear Molpro community,
> I've faced a problem when calculating the triplet states of porphin. I've
> tried different possibilities (when 2 electrons from homo and homo-1 go to
> the first 4 virtual orbitals). But for all cases i get :
>  1) Number of states:        1
>      Number of CSFs:          0   (0 determinants, 1 intermediate states)
> ,or
> 2) Number of states:        1
>     Number of CSFs:          0   (0 determinants, 0 intermediate states)
>
> Could anyone help me to creat input that will allow to calcxulate ANY
> triplet state for this molecule.
> I attached the input for calculating the ground state energy.
>
> Thank you in advance, Yurii
>
> __________________
> memory,50,m
> !set geometry parameters
> symmetry,X,Y,Z
> geometry={angstrom
> H1,,      1.100886617         0.000000000         0.000000000
> H2,,     -1.100886617         0.000000000         0.000000000
> N1,,      0.000000000        -2.034073735         0.000000000
> N2,,      0.000000000         2.034073735         0.000000000
> N3,,      2.113013996         0.000000000         0.000000000
> N4,,     -2.113013996         0.000000000         0.000000000
> C1,,     -2.890348555        -1.128832192         0.000000000
> C2,,      2.890348555         1.128832192         0.000000000
> C3,,      2.890348555        -1.128832192         0.000000000
> C4,,     -2.890348555         1.128832192         0.000000000
> C5,,     -4.252696442        -0.684788602         0.000000000
> C6,,      4.252696442         0.684788602         0.000000000
> C7,,      4.252696442        -0.684788602         0.000000000
> C8,,     -4.252696442         0.684788602         0.000000000
> H3,,     -5.107622546        -1.342333084         0.000000000
> H4,,      5.107622546         1.342333084         0.000000000
> H5,,      5.107622546        -1.342333084         0.000000000
> H6,,     -5.107622546         1.342333084         0.000000000
> C9,,     -1.084956260        -2.855029829         0.000000000
> C10,,      1.084956260         2.855029829         0.000000000
> C11,,      1.084956260        -2.855029829         0.000000000
> C12,,     -1.084956260         2.855029829         0.000000000
> C13,,     -0.676988232        -4.255230713         0.000000000
> C14,,      0.676988232         4.255230713         0.000000000
> C15,,      0.676988232        -4.255230713         0.000000000
> C16,,     -0.676988232         4.255230713         0.000000000
> H7,,     -1.345981909        -5.102821063         0.000000000
> H8,,      1.345981909         5.102821063         0.000000000
> H9,,      1.345981909        -5.102821063         0.000000000
> H10,,     -1.345981909         5.102821063         0.000000000
> C17,,     -2.418895338        -2.437988828         0.000000000
> C18,,      2.418895338         2.437988828         0.000000000
> C19,,      2.418895338        -2.437988828         0.000000000
> C20,,     -2.418895338         2.437988828         0.000000000
> H11,,     -3.175600850        -3.213028633         0.000000000
> H12,,      3.175600850         3.213028633         0.000000000
> H13,,      3.175600850        -3.213028633         0.000000000
> H14,,     -3.175600850         3.213028633         0.000000000
> }
>
> basis=6-31G
>
> {rhf;occ,20,17,17,14,5,3,3,2;wf,162,1,0}                      !rhf for
> singlet state
>
> {multi;occ,20,17,17,14,5,3,3,2;closed,20,17,17,14,,,,;wf,162,1,0}
>
>
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