Search found 165 matches

by Vladimir_Konjkov
Sun May 26, 2019 5:27 am
Forum: The CASINO program
Topic: Multi-geminal wave functions
Replies: 13
Views: 66555

Re: Multi-geminal wave functions

Hello Pablo, Fan I've tried to start geminal WFN calculation for Be atom involving 2p orbitals in geminal construction. As input I want to use geminals in form described in https://aip.scitation.org/doi/10.1063/1.1503773 I use cc-pVDZ basis which has 14 orbitals for Be atom. GEMINAL: Geminal 1: Para...
by Vladimir_Konjkov
Tue Jan 15, 2019 7:07 am
Forum: The CASINO program
Topic: spin symmetry in the Jastrow factor
Replies: 3
Views: 29269

Re: spin symmetry in the Jastrow factor

Hello Alan Could you please provide your VMC energies for benzene to compare with those presented in the https://www.ncbi.nlm.nih.gov/pubmed/25725716 (TABLE VII) Despite the fact that in this work totally symmetric Jastrow factor with respect to electron permutations was proposed, VMC energies for H...
by Vladimir_Konjkov
Mon Dec 03, 2018 3:26 pm
Forum: The CASINO program
Topic: How to get (Effective Core Potential) ECP into CASINO format
Replies: 4
Views: 33185

Re: How to get (Effective Core Potential) ECP into CASINO fo

Hello Philip Formats for ECP used by different programs are similar. On the https://bse.pnl.gov/bse/portal you can get the desired potential in various formats but not in Casino. And I do not know how to convert to, but maybe some clues can be found in the directory CASINO/utils/pseudo_converters of...
by Vladimir_Konjkov
Mon Nov 26, 2018 5:40 am
Forum: The CASINO program
Topic: How to get (Effective Core Potential) ECP into CASINO format
Replies: 4
Views: 33185

Re: How to get (Effective Core Potential) ECP into CASINO fo

Hello Philip For calculations with pseudopotential (ECP) is usually required to have two formats for the pseudopotential (ECP) — one for conventional quantum chemical programs, the other for CASINO. It is also necessary to have a basis corresponding to this pseudopotential (ECP). On the page https:/...
by Vladimir_Konjkov
Fri Nov 16, 2018 4:31 pm
Forum: The CASINO program
Topic: Promotion order matters
Replies: 1
Views: 24053

Promotion order matters

Hello CASINO developers I am faced with CASINO behavior that confused me much. The wavefunction of a given CASSCF state is written as a sum of a configuration state functions CSF (for example linear combination of Slater determinants) each adapted to a total spin S. Each CSF is constructed from a co...
by Vladimir_Konjkov
Tue Oct 23, 2018 3:52 am
Forum: The CASINO program
Topic: spin symmetry in the Jastrow factor
Replies: 3
Views: 29269

Re: spin symmetry in the Jastrow factor

I am performing a vmc_opt calculation on benzene in which I set uu/=dd/=ud in U and F and u/=d in Chi. This appears to give a considerably better energy than uu=dd and u=d. I am concerned that since this is analogous to a spin unrestricted wavefunction, there might be spin contamination present. Is...
by Vladimir_Konjkov
Thu Oct 11, 2018 3:48 am
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41637

Re: Optimization problem of the AE CUTOFFS

Hello all. I noticed that when one optimize backflow parameters using VMC emin, the AE CUTOFFS parameters is bad or not optimized at all i.e. accepts random values or not optimal in terms of subsequent DMC calculation. As stated in APPENDIX B: ZEROING THE BACKFLOW DISPLACEMENT AT AE ATOMS in article...
by Vladimir_Konjkov
Sat Sep 22, 2018 5:22 am
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 87881

Re: backflow to the g-orbitals

Hello all


I looked through the code and noticed that in the file gauss_mol.f90 and in procedures gm2_screened, gm3_screened there was an old version of the pgra(27) and t14 local variables, while in the other three places it is commented and replaced with the correct one.

Best Vladimir
by Vladimir_Konjkov
Tue Aug 14, 2018 4:55 am
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 47592

Re: Automation of DFT and QMC

Hello CASINO developers Is it possible instead of performing VMC energy calculation with predetermined number of steps (vmc_nstep) to perform calculations to achieve the desired energy accuracy (vmc_stderr) within a 99.7% confidence interval. Or doing predetermined number of steps if it comes first?...
by Vladimir_Konjkov
Sat Jul 14, 2018 3:49 am
Forum: The CASINO program
Topic: where is envmc
Replies: 2
Views: 26840

Re: where is envmc

Hello Alan

which envmc returns

<CASINO INSTALL DIR>/bin_qmc/envmc

try

source "~/.bashrc.casino"

to update your PATH env. variable

Best Vladimir