Extracting the CI-vectors from the tddft.civecs_singlet file

[Elious]

Hi,

I need the CI-vectors from a TDDFT calculation. After the TDDFT calculation, a binary file, tddft.civecs_singlet, is generated. Is there any code to extract the CI-vectors from this binary file?

Thanks,

Md. Elious Ali Mondal

[Niri Govind]

Hi Elious,

There is no standalone utility code for this with the NWChem distribution at the moment. But, you can write a simple one based on where the CI vectors are printed out in tddft_analysis.F. This file is also read in the tddft_gradients and dplot modules.

Best,

-Niri

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