Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Published Date

Over 3 years

(2)

Keywords

Active Space

Authors

2 results in Keywords: Active Space

Theoretical and Computational Chemistry

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

WooSeok Jeong, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh, Laura Gagliardi

Version 1 posted 20 December 2019

916

Downloads

Theoretical and Computational Chemistry

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Gustavo Cárdenas, Juan Jose Nogueira

Version 1 posted 04 September 2020

746

Downloads