The CASINO forum

Dear Mike
Thanks for your attention. However I can't understand your reply ???

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...

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

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...

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...

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?