[molpro-user] casscf

[Yurii Vlasov]

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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