[molpro-user] why the program failed to read the 2140.2 of the previous MCSCF calculation?

der Anbeter des Geistes 945129408 at qq.com
Mon Sep 25 07:57:36 CEST 2017


Dear Molpro user's
I have run a four states averaged CASSCF calculation, and I record the orbitals in 2140.2. However,the new two states averaged CASSCF failed in the step of reading the 2140.2
This is the error information:
 Number of frozen core orbitals:    2 (   1   0   1   0 )
 Number of closed-shell orbitals:  21 (   9   4   6   2 )
 Number of active  orbitals:        8 (   3   2   2   1 )
 Number of external orbitals:     175 (  62  37  48  28 )


 State symmetry 1


 Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=1
 Number of states:        1
 Number of CSFs:          5   (5 determinants, 28 intermediate states)


 State symmetry 2


 Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=2
 Number of states:        1
 Number of CSFs:          8   (8 determinants, 28 intermediate states)


 ?Error: MCSCF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive



the input file is
 {multi;
 start,2140.2;                                          
  maxit,40;
 occ,13,6,9,3;
 closed,10,4,7,2;
 frozen,1,0,1,0;
 wf,48,1,2;
 state,1;
 wf,48,2,2;
 state,1;
 CANONICAL,2141.2;
 orbprint,10;
 }


 put,molden,pro2a-cas-3.molden



thanks !
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