[molpro-user] conical intersection search: error message

Ol Ga o.gaeurisco at gmail.com
Sat Dec 24 11:16:52 GMT 2011


Dear MOLPRO users and developers,

I tried to find conical intersection with input introduced below



 ***,
 memory,107,m
 geomtyp=xyz
 geometry={
 9
my molecule
 }
 basis=VDZ
 {hf;wf,40,1,0,0}

 {multi,MAXIT=512;occ,26;closed,15;
 wf,40,1,0;
 wf,40,1,2;
 CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1
 CPMCSCF,GRAD,1.1,spin=1,accu=1.0d-7,record=5100.1
 }
 {Force
 SAMC,5101.1
 CONICAL,6100.1,NODC}
 {Force
 SAMC,5100.1
 CONICAL,6100.1,NODC}
 optg,startcmd=multi,gradient=1.d-6
 ---

 I observed the error message
 " GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

 Please try with segmented basis set

 GLOBAL ERROR fehler on processor   0
"

However, I want to use cc-pVxZ basis sets.
I would ask you please to suggest how can I correct the input to
performe this type of calculations?


Sincerely,
Oleg



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