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 
************************************************************
                    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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