Search found 166 matches
- Tue May 28, 2019 8:52 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 69272
Re: Multi-geminal wave functions
Hi Vladimir How could I update the number of "orbitals allowed" in the input file? Ok, this is a bug. The MAGP wave function in CASINO has only been used with electron gas orbitals, and for Gaussian orbitals the basis is mistakenly trimmed to the number of electrons (as one would do for a...
- Sun May 26, 2019 5:27 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 69272
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...
- Tue Jan 15, 2019 7:07 am
- Forum: The CASINO program
- Topic: spin symmetry in the Jastrow factor
- Replies: 3
- Views: 30332
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...
- 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: 34581
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...
- 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: 34581
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:/...
- Fri Nov 16, 2018 4:31 pm
- Forum: The CASINO program
- Topic: Promotion order matters
- Replies: 1
- Views: 24921
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...
- Tue Oct 23, 2018 3:52 am
- Forum: The CASINO program
- Topic: spin symmetry in the Jastrow factor
- Replies: 3
- Views: 30332
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...
- Thu Oct 11, 2018 3:48 am
- Forum: The CASINO program
- Topic: Optimization problem of the AE CUTOFFS
- Replies: 8
- Views: 42826
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...
- Sat Sep 22, 2018 5:22 am
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 90080
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
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
- Tue Aug 14, 2018 4:55 am
- Forum: The CASINO program
- Topic: Automation of DFT and QMC
- Replies: 8
- Views: 48826
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?...