Search found 3 matches

by Ivan_Veloso
Mon Dec 19, 2016 6:40 pm
Forum: The CASINO program
Topic: Question about dtdmc
Replies: 5
Views: 26743

Re: Question about dtdmc

Dear Ryan, I use the version 2.12 of the CASINO program. I used 5000 equilibration steps, because I read that is enough with a small number of steps. Anyway I will try to run the calculation with more statistics steps and I will check the results, but the problem is that I don't know how to choose t...
by Ivan_Veloso
Mon Dec 19, 2016 5:57 pm
Forum: The CASINO program
Topic: Question about dtdmc
Replies: 5
Views: 26743

Re: Question about dtdmc

Dear Ryan,

Now I work with two benzenes and I performing a all electron calculation. Do you need more information?

Ivan
by Ivan_Veloso
Mon Dec 19, 2016 12:20 pm
Forum: The CASINO program
Topic: Question about dtdmc
Replies: 5
Views: 26743

Question about dtdmc

I am a new user in QMC and I use this program for a little time, for this reason I don't have much experience. This last week I tried to obtain a dissociation energy with the casino program. First, I optimized the Jastrow parameters and then I calculated the DMC energy. To obtain the energy I used 1...