crest

Description

crest website

CREST was developed as a utility and driver program for the semiempirical quantum chemistry package xtb. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or solvation. Generally, CREST functions as an IO-based scheduler for the xtb program and as tool for analyzing structure ensembles.

Environment Modules

Run module spider crest to find out what environment modules are available for this application.

Environment Variables

• HPC_CREST_DIR - installation directory
• HPC_CREST_BIN - executable directory

Categories

chemistry