[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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