DMol3

General Information

Short Description: Ab initio quantum chemistry pkg

Long Description:
DMol3 is a first-principles (ab initio) quantum chemistry software package that performs the following basic tasks based DFT: Single-point energy Geometry optimization Frequency Transition-state search Geometry optimization and frequency Transition-state search and frequency Gradient Molecular dynamics Simulated annealing

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Chemistry
Applications - Scientific and Engineering: Materials Science

Vendor/Developer: Accelrys Inc.

Vendor Website: http://www.accelrys.com

Software Website: http://www.accelrys.com/cerius2/dmol3.html

Programming Language:

Terms of Use:

Installation Information

Version: 4.4      Version Date: 2009-01-08

Installed Site: National Center for Supercomputing Applications

Installed Platform: SGI Altix

Point of Contact: Sudhakar Pamidighantam

Installation Status: Complete

Installation Date: 2009-01-08

Usage Information

Usage URL:

Usage Information:
Please see files in /usr/apps/chemistry/Accelrys/usingAccelrys

User Guide Homepage:

License Information

Number of Licenses: 26

User Fee: None for Academic research

Type of License: Served

Type of Installation: Available to all allocated users

Distribution Information: