Search found 239 matches

by Mike Towler
Tue Jun 25, 2013 1:53 pm
Forum: The CASINO program
Topic: Preparation of a gwfn.data file
Replies: 6
Views: 19508

Re: Preparation of a gwfn.data file

Hi Jhalak, As far as I know, GAMESS cannot do periodic systems, but CRYSTAL and GAUSSIAN can (of these three codes I have personally only used CRYSTAL). Of course, as always, Google is your friend and one can find a table such as the following: http://en.wikipedia.org/wiki/List_of_quantum_chemistry_...
by Mike Towler
Tue Jun 25, 2013 10:02 am
Forum: The CASINO program
Topic: shape of the supercell
Replies: 4
Views: 14699

Re: shape of the supercell

Hi Mauro,

The input keyword block scell_matrix does exactly that. This is a generalization of npcell that allows for arbitrary combinations of the primitive-cell lattice vectors.

Cheers,
Mike
by Mike Towler
Mon Jun 24, 2013 5:31 pm
Forum: The CASINO program
Topic: difficulties in vmc optmising
Replies: 2
Views: 10437

Re: difficulties in vmc optmising

Hi Mauro, I had a look at your input files. There are three things that I could see wrong, the first one being a calculation killer. (1) The number of electrons defined in the input file is wrong ( neu and ned ) - type 'casinohelp neu' etc. to see the correct definition. neu ( ned ) is the total num...
by Mike Towler
Sun Jun 23, 2013 10:44 am
Forum: The CASINO program
Topic: Preparation of a gwfn.data file
Replies: 6
Views: 19508

Re: Preparation of a gwfn.data file

You can also use the GAMESS and CRYSTAL programs to generate gwfn.data files in addition to the GAUSSIAN program. Full instructions are provided in section 8 of the manual starting on p.95 (the full manual is included in the list of links at the top left of this page).

Mike
by Mike Towler
Wed Jun 19, 2013 3:45 pm
Forum: General announcements
Topic: Summer 2013 QMC events
Replies: 0
Views: 46176

Summer 2013 QMC events

Places available at this summer's QMC events in Vallico Sotto: (1) Due to some last minute cancellations, some places have opened up at our QMC summer school, to be held in our ancient monastery in the Apuan Alps of Tuscany, Italy this August. Here you may learn how to do QMC calculations off the ba...
by Mike Towler
Tue Jun 11, 2013 2:03 pm
Forum: General announcements
Topic: Standard users access to current beta
Replies: 0
Views: 46166

Standard users access to current beta

Dear all, Just a quick announcement regarding the availability of different versions of CASINO. The CASINO user community is basically divided into 'standard users' and 'developers'. Developers have access to the latest public release (currently 2.12.1) and the 'current_beta' (a nightly build contai...
by Mike Towler
Tue Jun 11, 2013 1:13 am
Forum: The CASINO program
Topic: Varmin and emin energies
Replies: 4
Views: 13937

Re: Varmin and emin energies

Hi Blazej, Note first that having an empty Jastrow factor is not the same as having no Jastrow at all (there is a cusp present even if all the parameters are zero). See the formulae for the various Jastrow terms in section 22 of the manual. The difference you see between emin and varmin for the tota...
by Mike Towler
Fri May 31, 2013 8:56 am
Forum: General announcements
Topic: How to use these forums
Replies: 0
Views: 48374

How to use these forums

If you wish to do anything other than read posts you must 'Register' (click button top right). It is preferred that you do this using your real name if possible e.g. 'Albert Einstein' (your first name, followed by a space, followed by your last name!). The registration process requires you to answer...
by Mike Towler
Thu May 30, 2013 11:06 pm
Forum: The CASINO program
Topic: CASINO broke my computer
Replies: 2
Views: 10803

CASINO broke my computer

Hello,

Yesterday I installed CASINO on my computer and then I went to bed. This morning when I woke up, the screen was blank. Has CASINO broken my computer? If so how do I fix it?

Thanks in advance,
Arthur :geek: