Dear Mike
Thanks for your attention. However I can't understand your reply ???
Search found 16 matches
- Fri Mar 27, 2015 4:15 pm
- Forum: The CASINO program
- Topic: a sharp rise in energy
- Replies: 5
- Views: 11712
- Thu Mar 26, 2015 6:55 am
- Forum: The CASINO program
- Topic: a sharp rise in energy
- Replies: 5
- Views: 11712
Re: a sharp rise in energy
Dear Mike Thanks for your reply and I apologize for the unclear email. In fact I study potential energy curve for LiH+ molecule and the trial wave function constructed by the b3lyp/ccpvtz. some of the results are bring in the following. The computed energy (DMC) for R=9 or 10 is similar to the energ...
- Sun Mar 22, 2015 4:05 pm
- Forum: The CASINO program
- Topic: a sharp rise in energy
- Replies: 5
- Views: 11712
a sharp rise in energy
Dear All
I study the potential energy curve for ionic molecules such as LiH+ . For this molecule I see a sharp rise in energy at R=8 (au). Could anyone help me?
Thanks
I study the potential energy curve for ionic molecules such as LiH+ . For this molecule I see a sharp rise in energy at R=8 (au). Could anyone help me?
Thanks
- Sat Oct 12, 2013 6:40 pm
- Forum: The CASINO program
- Topic: isotope definition + excited states
- Replies: 4
- Views: 38469
Re: isotop definition
Dear Dr. Towler I tested the excited options for the CASINO example (He) in correlation.data file recently, but there is no difference in energy(both vmc and vmc_dmc). In addition I cant understand the band expression in the CASINO manual (page 63). Also I want to convert TDHF to qmc, but the excite...
- Wed Sep 25, 2013 12:07 pm
- Forum: The CASINO program
- Topic: isotope definition + excited states
- Replies: 4
- Views: 38469
isotope definition + excited states
Dear all first: How I can define isotop for an atom in CASINO? (vi input file or gwfn.data) second: wave function file's name for excited state is (for example) gwfn.data or sth else? and If I perpare wave function from gaussian how can I prepare gwfn.data file? is the process is different? Your Sin...
- Mon Jul 01, 2013 7:47 am
- Forum: The CASINO program
- Topic: Expectation values
- Replies: 3
- Views: 12540
Expectation values
hi
I wanted to know can CASINO compute other expectation value like density, spin density and ... for molecules?
In the manual there is sth for periodic system?
can anyone help me?
I wanted to know can CASINO compute other expectation value like density, spin density and ... for molecules?
In the manual there is sth for periodic system?
can anyone help me?