Paul W. Ayers

I think any correlated 1-DM for a singlet state would be a good choice for the "fractional" case; a CISD calculation in Gaussian for the Be atom would be a...

Yep, this is what I'm referring too. I'm not sure what system you are examining here (looks like it is probably Be), but in this case occsa = occsb is...

This issue was the one comment (the only semi-critical comment) of the referees for the manuscript, so we should be sure we get it fixed prior to release.

I think the solution (first option) is maybe better. I think somewhere in ChemTools there was a convention discussed that was a bit more explicitly, basically _ab _a _b and...

Running command git clone -q https://github.com/theochem/iodata.git 'C:\Users\ayers\AppData\Local\Temp\pip-req-build-inrbvm34' ERROR: Command errored out with exit status 1: command: 'C:\Users\ayers\anaconda3\envs\env_horton3\python.exe' -c 'import io, os, sys, setuptools, tokenize; sys.argv[0] = '"'"'C:\\Users\\ayers\\AppData\\Local\\Temp\\pip-req-build-inrbvm34\\setup.py'"'"'; __file__='"'"'C:\\Users\\ayers\\AppData\\Local\\Temp\\pip-req-build-inrbvm34\\setup.py'"'"';f = getattr(tokenize,...

A similar issue happens in [`AtomDB`](https://github.com/theochem/AtomDB)

My two cents: it's an easy fix so we should support it.

I think we need to support one format from EMSL, supporting two is good too, and NWChem and Gaussian are good choices. As long as we are compatible with a...

`gbasis` already reads in NWChem format. So we could take that over to `iodata` and get at least NWChem format. @wilhadams can say more about how this works and how...

At least from my point of view, adding the increasingly standard dependency on the basis-set-exchange would be outweighed by increased convenience.