Search found 239 matches
- Tue Jun 25, 2013 1:53 pm
- Forum: The CASINO program
- Topic: Preparation of a gwfn.data file
- Replies: 6
- Views: 19778
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_...
- Tue Jun 25, 2013 10:02 am
- Forum: The CASINO program
- Topic: shape of the supercell
- Replies: 4
- Views: 14902
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
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
- Mon Jun 24, 2013 5:31 pm
- Forum: The CASINO program
- Topic: difficulties in vmc optmising
- Replies: 2
- Views: 10599
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...
- Sun Jun 23, 2013 10:44 am
- Forum: The CASINO program
- Topic: Preparation of a gwfn.data file
- Replies: 6
- Views: 19778
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
Mike
- Wed Jun 19, 2013 3:45 pm
- Forum: General announcements
- Topic: Summer 2013 QMC events
- Replies: 0
- Views: 58907
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...
- Tue Jun 11, 2013 2:03 pm
- Forum: General announcements
- Topic: Standard users access to current beta
- Replies: 0
- Views: 59148
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...
- Tue Jun 11, 2013 1:13 am
- Forum: The CASINO program
- Topic: Varmin and emin energies
- Replies: 4
- Views: 14150
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...
- Fri May 31, 2013 8:56 am
- Forum: General announcements
- Topic: How to use these forums
- Replies: 0
- Views: 61161
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...
- Thu May 30, 2013 11:06 pm
- Forum: The CASINO program
- Topic: CASINO broke my computer
- Replies: 2
- Views: 10992
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
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