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
Tutorial for DMC using MCSCF trial wfn
-
Braulio_Brito
- Posts: 7
- Joined: Tue Mar 04, 2014 11:07 am
Re: Tutorial for DMC using MCSCF trial wfn
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: 173
- Joined: Wed Apr 15, 2015 3:14 pm
Re: Tutorial for DMC using MCSCF trial wfn
Hello BraulioBraulio_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?
Could you attach your input files please.
Best, Vladimir.
In Soviet Russia Casino plays you.