alexvakimov

icon indicating a website link https://akimovlab.github.io/

icon company University at Buffalo icon location Buffalo, NY icon location I am an Associate Professor of Chemistry at the University at Buffalo (UB). The research of my group focuses on the methodology development for quantum dynamics

Results 3 issues of alexvakimov

printing wavefunction in the cube files

4 comment

**Is your feature request related to a problem? Please describe.** Could you please add a printing out of the MOs into the cube files? It seems that only the charge/spin...

enhancement

Missing atoms in the .cube files

4 comment

**Describe the bug** Atoms are missing in the .cube file generated by the PSPW code ![snap1](https://github.com/nwchemgit/nwchem/assets/8313721/0f78cd5e-0c42-4838-9cdf-bf3c36d6b652) Orbital isosurface seem to be represented correctly though ![snap2](https://github.com/nwchemgit/nwchem/assets/8313721/0225ff7f-416e-473b-8e51-630bb12ae422) Also, when periodic images are...

nwpw

possible bug in hpc.utils.py

From Fulu Zheng: Hi Alexey, I think there might be a minor problem in the “distribute” function in the hpc.utils.py. In lines 166 and 167: Nstart = 0 Nend =...

bug