Search found 7 matches

by Jhalak
Wed Jan 22, 2014 5:21 pm
Forum: The CASINO program
Topic: New vs. old keywords
Replies: 7
Views: 9308

Re: New vs. old keywords

Its a good idea to drop the old stuff. Although, you may provide support (informally) for the old keyword users as well for some time, encouraging them to turn to the new sets.
by Jhalak
Mon Oct 07, 2013 9:09 am
Forum: Quantum Monte Carlo
Topic: Quantum monte carlo methods in biologocal chemistry
Replies: 1
Views: 8989

Quantum monte carlo methods in biologocal chemistry

Are quantum monte carlo methods are developed to the extent of exploring the problems in biological chemistry? In particular I am interested to know their possible uses in the study of protein behaviour and their inter- and intra-molecular behavior. Can we study these problems using any available QM...
by Jhalak
Tue Jun 25, 2013 4:44 pm
Forum: The CASINO program
Topic: Preparation of a gwfn.data file
Replies: 6
Views: 11612

Re: Preparation of a gwfn.data file

Dear Mike,

To my personal experience (which is very little), G03W deals periodic systems very poorly. I am unaware about the capabilities of G09 (I do not use it). If it works fairly well, I can spare some months as a part-time volunteer (I have to teach on another part :) ).

Jhalak
by Jhalak
Tue Jun 25, 2013 1:32 pm
Forum: The CASINO program
Topic: Preparation of a gwfn.data file
Replies: 6
Views: 11612

Re: Preparation of a gwfn.data file

Dear Mike,

Can we prepare gwfn.data file for periodic systems (crystals) using Gamess (US) ?

Jhalak
by Jhalak
Sun Jun 23, 2013 9:27 am
Forum: The CASINO program
Topic: Preparation of a gwfn.data file
Replies: 6
Views: 11612

Re: Preparation of a gwfn.data file

Dear Osarodion It is mentioned in quite detailed form in page 101 of the manual. However, I am going to describe what I have done to generate gwfn.data files. First of all we need Gaussian program which provides us two important files, the checkpoint file name.chk and the output file NAME.LOG (or na...
by Jhalak
Tue Jun 18, 2013 3:31 pm
Forum: The CASINO program
Topic: Simulation cell and primitive cell
Replies: 5
Views: 11107

Re: Simulation cell and primitive cell

Dear Neil, Thank you for the kind response, and I think more elaboration will be better for me. Suppose we are simulating a material, which forms a simple cubic unit cell. I want to make a simulation cell consisting two unit cells towards each coordinate axes, altogether 8 unit cells per simulation ...
by Jhalak
Tue Jun 18, 2013 2:02 pm
Forum: The CASINO program
Topic: Simulation cell and primitive cell
Replies: 5
Views: 11107

Simulation cell and primitive cell

What is the difference between simulation cell and primitive cell? How do we count the number of up-spin and down-spin electrons in our simulation cell?