Tutorial for DMC using MCSCF trial wfn

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Tutorial for DMC using MCSCF trial wfn

Postby Dawes » Thu Nov 19, 2015 2:12 pm

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
Dawes
 
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Re: Tutorial for DMC using MCSCF trial wfn

Postby Braulio_Brito » Wed May 02, 2018 3:03 pm

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?
Braulio_Brito
 
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Re: Tutorial for DMC using MCSCF trial wfn

Postby Vladimir_Konjkov » Fri May 04, 2018 5:54 am

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 play you.
Vladimir_Konjkov
 
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