Benjamin G Peyton

icon indicating an email [email protected]

icon location Haslett, MI icon location Postdoc @ Michigan State University. PhD Chemistry @ Virginia Tech. Aspiring Python wizard, optimistic quantum chemist.

Results 3 issues of Benjamin G Peyton

Additional tensorial properties: polarizabilities, property tensors

**Is your feature request related to a problem? Please describe.** We're looking to generate some properties for the QM7-b dataset such as polarizabilities and maybe some other linear response properties...

Additional tensorial properties: pair with QCEl#241

2 comment

This is the sister-issue to [QCEl#241](https://github.com/MolSSI/QCElemental/issues/241). If the properties are to be added to the schema, it looks like we should solicit opinions from this repo as well (if I...

DETCI: incorrect roots and diagonalizer inconsistencies

I recently found an issue when using DETCI to compute roots of LiCN with CIS/6-31G*, which may have uncovered some deeper problems. the main issue: the lowest-energy solution as predicted...