Anouar Benali
Anouar Benali
Dear Shiv, Sorry for the delay. It took a while to eliminate all sources of error, but it seems like the converter from gamess is probably busted for this kind...
Dear Shiv, Unfortunately, After adding the diffuse functions on the C- atoms, calculations failed. At least now I am convince that the issue cannot be related to a bad converter...
Hi @ye-luo I thought I had told you I had a huge PR with all these modifocation with the linking of the TW functions to the batch version of the...
Great! Please give us the opportunity to submit the PR
tests need to be updated to match. unfortunately, if b3lyp is called like in most examples, DFT gives different values as the definition of B3LYP has changed in the past...
Everything is working on my end. I fixed the files that did not work. Please check if I forgot something.
While driving. I realized that the QMC input requires explicitly the twist coordinate to compute the phase to apply to the orbital. In the current qmc input from nexus we...
@jtkrogel: there are still errors to be fixed for the kpts case. At this point you can try changing "drop_exponent = 0.3" so it would run faster for the tests....
Dear Huang Am I correct in understanding that what you want is running a multideterminant calculation in PYSCF and then using that multideterminant wavefunction directly in QMCPACK? If that is...
I have never tried them and can absolutely not vouch for them! I know that @amandadumi worked on them though.