Singlet/Triplet crossing calculation
Takao Kobayashi
tkoba at rc.m-kagaku.co.jp
Thu Jul 31 08:38:35 BST 2003
Dear molpro-users,
I am trying to calculate the lowest Singlet(S0)/Triplet(T1) crossing
at the SA-CASSCF(2,2) level by using molpro2000. I have succeeded in
calculating
the state-averaged CASSCF calculation of S0 and T1. However, I failed to
calculate
the SA-CPMCSCF equation by using the following input lines:
SYMMETRY=[1,1];
SPIN=[0,2];
STATE=[1,1];
occ=53;
closed=51;
MULTI
CPMCSCF,GRAD,1.1,2.1,accu=1.0d-7,record=5102.1
CPMCSCF,GRAD,2.1,accu=1.0d-7,record=5100.1
Its error message is
ILLEGAL STATE 2.1 SPECIFIED ON CPMCSCF CARD
How should I denote the input file to calculate the SA-CPMCSCF equation
with the different spin states?
Takao Kobayashi
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Dr. Takao Kobayashi
Mitsubishi Chemical Group
Science & Technology Research Center, Inc.
1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan
e-mail: tkoba at rc.m-kagaku.co.jp
Tel: (+81) 45-963-3834
Fax: (+81) 45-963-3835
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