[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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