Science. Shared. Data.
With this blog I'd like to share my data from my research.
Friday, June 3, 2016
Generate CUBE files in GAMESS
›
GAMESS can generate CUBE files of various computable properties so you can visualize the results in programs like Avogadro or GaussView. ...
2 comments:
Tuesday, August 4, 2015
The basis set project continues
›
In the last blog post, we were discussing both the saturation and the contraction. In the end, I've settled on a (26s16p12d2f) basis se...
Tuesday, July 21, 2015
Revival of an old basis set project
›
During the stillness in the summer months I've revived an old project regarding the construction of a new basis set optimized for calc...
Monday, December 2, 2013
Release of FragIt 1.3
›
I'm proud to announce the immediate availability of FragIt 1.3 ! From the release notes: * Stabilization of the API for 3rd party u...
Friday, November 8, 2013
Calculating Shieldings for Proteins
›
I'm just going to show some recent work on extending the Polarizable Embedding from being a focused QM/MM model into an approach to gene...
Wednesday, October 30, 2013
FragIt has a better look!
›
Active development with FragIt is still going strong as I work my way through interfacing it with other software that we are building in-hou...
Friday, October 18, 2013
Release of FragIt 1.2
›
After a ferocious development spree, I am proud to announce the release of FragIt 1.2 . Under the hood, it has primarily been reworking so...
›
Home
View web version
