[molpro-user] More State Than Configurations Specified

Joshua Paul Martin Joshua.P.Martin at Colorado.EDU
Mon Mar 8 23:34:31 GMT 2010


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:

MORE STATES THAN CONFIGURATIONS SPECIFIED

   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
JILA
University of Colorado



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