The CASINO forum

Hi, All. I've found that something had changed in molden file generation mechanism in PSI4 code since https://github.com/psi4/psi4public/commit/521f06adb441ac1e2f1732eb1cd090190b409c49 "Normalized contraction coefficients" in [GTO] section are differ and now gwfn.data file generated from P...

I've now added Pablo's bugfix for the above problem into the current beta version - available from the main CASINO website. Cheers, Mike HI, Mike. Do not exaggerate my role in the improvement of Cassino, I just often use this program. :roll: At the moment, I'm wondering whether the e-e-e-n (e-e-e-e...

Hi, CASINO developers I tried to use gjastro parameters described in parameters.casl file for jastro optimisation and found strange behavior. 1. If I convert some standard Jastrow factor with F-term to gjastrow I found some strange in parameters_converted.casl file: It looks like: Linear parameters:...

I regret the error was in my script that performs an additional averaging based on cubane molecule symmetry.

It seems to me that the utility reblock does not change REBLOCKED ERROR BARS when increasing the number of steps. For example, two calculations of forces in cubane molecule with basis aug-cc-pVDZ-CDF using "DF AREP Trail Needs ECP pseudopotential" for 10,000 and 100,000 steps. P.S. I did n...

Hi, Katharina. I have used QWALK and I can say that the JASTROW optimization in QWALK is much less stable than in CASINO. Especially if you start from default JASTROW parameters. To tell the truth I was not able to optimize JASTROW parameters in QWALK for cubane if started form defaults. So I prepar...

One obvious point: a difference of 10,000 Hartree (=0.27 MeV) indicates that something has gone completely wrong in the calculations! Best wishes, Neil. I managed several times to get such a big difference in energy by setting jastrow U TERM cutoff to >100 au in varmin_linjas optimisation, but samp...

Dear Tomohiro Ichibha.

It would be very useful to describe the steps to reproduce your results, including the version of software used, input files, and possibly additional instructions.
Otherwise it is impossible to understand what happened in your case.

Vladimir.

Hi all. I recently read the manual p.25.1 Variance minimization: the standard method it says that: It is clearly desirable for the VMC-generated configurations to be completely uncorrelated. This can be achieved by giving vmc_decorr_period a large value (e.g., 10). Reblocking VMC energies in a preli...

Hi, all. I find that main disadvantage of Jastrow optimisation in finite system (molecule) that it's poorly describe inhomogeneity of electron density. In Casino implementation, the only way to take the inhomogeneity into account is to introduce sets of different Jastrow parameters and cutoff the ar...