TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: Jandir on February 28, 2014, 02:03:24 PM
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Hi,
I`m trying run benzene with adc2 for to get oscilator strengths. I chose SVP basis but I had output problems.
Here is part of my control file:
$ricc2
$excitations
irrep=ag multiplicity= 1 nexc= 5 npre= 5 nstart= 5
irrep=b1g multiplicity= 1 nexc= 5 npre= 5 nstart= 5
irrep=b2g multiplicity= 1 nexc= 5 npre= 5 nstart= 5
irrep=au multiplicity= 1 nexc= 5 npre= 5 nstart= 5
irrep=b3u multiplicity= 1 nexc= 5 npre= 5 nstart= 5
irrep=b1u multiplicity= 1 nexc= 5 npre= 5 nstart= 5
spectrum states=all operators=diplen,dipvel
exprop states=all operators=qudlen,diplen
$last step ricc2
And the end of adc2.out file
type,index,maximum:LE0 859256375 30
========================
internal module stack:
------------------------
ricc2
cc_rspdrv
cc_rspden
cc_1den
========================
index out of range in ilstsym!
ricc2 ended abnormally
Any help will welcome.
Thanks
Jandir
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Hello,
could it be that you did not switch on the frozen core approximation? This not only produces to longer run-times, can also lead to numerical problems. Just add this to control:
$freeze
implicit core= 6 virt= 0
Then remove CC* and restart.cc and run again.
Also, if you want to use the ADC(2) approach, the ricc2 data group would have to look like this:
$ricc2
adc(2)
Otherwise CC2 will be used.
Cheers,
Arnim
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Thanks Arnim !
It`s running well now. I`m put several basis and testing it for ADC(2) and CC(2).
Best regards,
Jandir