Tutorial for DMC using MCSCF trial wfn

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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Dawes
Posts: 2
Joined: Sat Jun 01, 2013 12:16 am

Tutorial for DMC using MCSCF trial wfn

Post by Dawes »

Hi Everyone,

My student Andrew Powell has been running DMC calculations using multiconfigurational trial wavefunctions from GAMESS.
There were some difficulties along the way (things like errors in coefficient phases etc), but he has had it working well for some time now.
(thanks to some help from Albert DeFusco and Mike)

Andy wrote out a step-by-step tutorial for members of my group including example files.

It can be downloaded from:
http://web.mst.edu/~dawesr/educational.html

(last item on the page)

We welcome most comments or suggestions.

Richard
Braulio_Brito
Posts: 7
Joined: Tue Mar 04, 2014 11:07 am

Re: Tutorial for DMC using MCSCF trial wfn

Post by Braulio_Brito »

I have done some calculation with Casino using the multiconfigurational trial wavefunction extrated from GAMESS according to your tutorial. I was able to successfully calculate the energy of C2 in the singlet state. However, for the triplet case the CASINO does not run. Can you help me with this?
Vladimir_Konjkov
Posts: 138
Joined: Wed Apr 15, 2015 3:14 pm

Re: Tutorial for DMC using MCSCF trial wfn

Post by Vladimir_Konjkov »

Braulio_Brito wrote:I have done some calculation with Casino using the multiconfigurational trial wavefunction extrated from GAMESS according to your tutorial. I was able to successfully calculate the energy of C2 in the singlet state. However, for the triplet case the CASINO does not run. Can you help me with this?
Hello Braulio

Could you attach your input files please.

Best, Vladimir.
In Soviet Russia Casino plays you.
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