Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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

Alex Granovsky

Dear Amir,

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

As described in the CASINO's manual:


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

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?

[ Previous ] [ Next ] [ Index ]           Thu Apr 3 '14 1:32pm
[ Reply ] [ Edit ] [ Delete ]           This message read 798 times