Tutorial for DMC using MCSCF trial wfn
Posted: 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
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