The CASINO forum

Hi all. There are orbital optimized methods http://www.ncbi.nlm.nih.gov/pubmed/26609985 , http://pubs.acs.org/doi/abs/10.1021/ct500231c implemented in ORCA abd PSI4 programs. The fundamental idea of the OO-MP2 method is to not only minimize the MP2 energy with respect to the MP2 amplitudes but also ...

Hi Shiv

It's fine that you want to incorporate your python code in the CASINO project, but it is advisable to follow Python Code Style Guide aka PEP8 and PEP257

best regards

Vladimir.

Hi Vladimir, Do not exaggerate my role in the improvement of Cassino, I just often use this program. The commit message is mine - I usually record the reporter in bugfix commits. At the moment, I'm wondering whether the e-e-e-n (e-e-e-e-n, e-e-e-e-e-n, ....) correlations can significantly improve J...

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...