[molpro-user] ACPF and frequencies
Konstantin Tokarev
annulen at yandex.ru
Mon Mar 22 10:06:17 GMT 2010
This job fails with segfault in Molpro 2009.1, but runs successfully in 2006.1
memory,30,m
geometry={
c1;
c2,c1,rcc;}
rcc=1.24369752 ang
basis=aug-cc-pVTZ
{hf;wf,12,1,0;}
{multi;closed,1,0,0,0,1,0,0,0;occ,3,1,1,0,3,1,1,0;wf,12,1,0;orbprint,4;maxiter,50;}
{acpf;core,0,0,0,0,0,0,0,0;closed,1,0,0,0,1,0,0,0;occ,3,1,1,0,3,1,1,0;wf,12,1,0;maxiter,50;}
frequencies,numerical,sym=no
--
Regards,
Konstantin
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