problems on run benzene adc2

[Jandir]

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

[Arnim]

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

[Jandir]

Thanks Arnim !

It`s running well now. I`m put several basis and testing it for ADC(2) and CC(2).

Best regards,
Jandir