[molpro-user] More State Than Configurations Specified

Kirk Peterson kipeters at wsu.edu
Tue Mar 9 07:36:44 GMT 2010


the problem is that you're not specifying enough active orbitals in the mcscf to support all the
states you are requesting.  I note that a full valence CAS would have an occ card with 6,2,2  (see the
end of the integral output and add together the lines for valence and core orbitals)  whereas
you're specifying below just the orbitals occupied in the HF.


On Mar 8, 2010, at 3:34 PM, Joshua Paul Martin wrote:

> Dear Molpro Community
>   I am new to Molpro and a new member of this mailing list.
> I am trying to calculate ground and excited states using MRCI. To get a feel for the program, I started with an easier molecule than my target molecule and choose CN- for this role. Every time I run a calculation I get the same error:
>   I have tried changing the input file as many times as I have received this error. Also, I found three questions about this topic on the mailing list, but no responses to those questions. I feel as though I am missing something simple and need new eyes to take a look and help. My input file is below. Thanks for you help!
> ***,cn-
> memory,120,M;
> gprint,basis,orbitals,civector;
> gthresh,orbital=1.d-6,civec=1.d-6;
> geometry={
> C
> N, C, 1.177
> }
> basis=avdz
> {rhf;accu,14;wf,14,1,0}
> {mcscf;occ,5,1,1,0;closed,2,,;
> wf,14,1,0;state,3;
> wf,14,2,2;state,1;
> wf,14,3,2;state,1;
> wf,14,1,2;state,1}
> {ci;occ,5,1,1,0;core,2,,;wf,14,1,0;state,3;save,3010.1}
> {ci;wf,14,2,2;state,1;save,3030.1}
> {ci;wf,14,3,2;state,1;save,3050.1}
> {ci;wf,14,1,2;state,1;save,3010.1}              
> {ci;occ,5,1,1,0;core,2,,;wf,14,1,0;state,3;ref,3,1;save,4010,1}            
> {ci;wf,14,2,2;state,1;ref,1,3;save,4030.1}
> {ci;wf,14,3,2;state,1;ref,1,2;save,4050.1}
> {ci;wf,14,1,2;state,1;ref,1,1;save,4010,1}
> ---
> Joshua Martin
> Lineberger Group
> University of Colorado
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