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Re: How we can produce wavefunction file for CASINO program?

Alex Granovsky
gran@classic.chem.msu.su


Dear Amir,

did you try CASINO/utils/wfn converters/gamess  ?

As described in the CASINO's manual:

GAMESS (US)

An interface to this Gaussian basis set package exists as a set of
Perl scripts. These live, along with a README le with instructions
and some basic examples, in the directory
CASINO/utils/wfn converters/gamess. The converter is (possibly,
but probably not) maintained by Alexander Badinski (abadinski at gmail.com).


Kind regards,
Alex Granovsky


On Tue Apr 1 '14 12:00pm, Amir Nasser Shamkhali wrote
-----------------------------------------------------
>Dear All
>I want to use diffusion Monte-Carlo method for excitation energies of transition metals using CASINO program. How we can produce an appropriate wavefunction file for it?


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