Author Topic: Obtaining more information of contributions to excited state in escf  (Read 3647 times)

pandaaka

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Hi,

Is it possible to obtain more information from escf regarding excited states calculated using TDDFT? Specifically, is it possible to alter the threshold for the reporting of dominant contributions to the excited state. I think this threshold is ~1%, but I can't be sure, and I can't find a keyword which controls this.

Thanks,

Andy

JakubV

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Re: Obtaining more information of contributions to excited state in escf
« Reply #1 on: August 23, 2016, 03:03:00 am »
Hello,

I am solving similar problem (I want to study excited state eigenvectors components dependence on interatomic distance for linear triatomic molecule - partly to check whether the excited state calculations are correct)

I think that whole eigenvectors are in files like "cist_e1g" (e.g. for CIS, D6h group) or "rpat_a1g" (e.g. TDDFT)

The only problem is, how are the components ordered?

occ. MO 1 --> unocc. MO 1,
occ. MO 1 --> unocc. MO 2,
...
occ. MO 2 --> unocc. MO 1,
occ. MO 2 --> unocc. MO 2,
...

or the other way,

occ. MO 1 --> unocc. MO 1,
occ. MO 2 --> unocc. MO 1,
...
occ. MO 1 --> unocc. MO 2,
occ. MO 2 --> unocc. MO 2,
...

or some complete different way?

I would appreciate if there would be some file similar to the infsao_file (by infsao command in define) where the numbering would be done. We may try to compare the contributions from escf.out and eigenvector coefficients squares and try to decide the ordering, but it might be lengthy and possibly ambiguous :-(

Best regards,
JakubV