DMol

General Information

Short Description: Ab initio quantum chemistry pkg

Long Description:
DMol is a first-principles (ab initio) quantum chemistry software package that performs density functional calculations to provide molecular wavefunctions and electron densities, which can be used to evaluate the energetics and the electronic and magnetic properties of the system.

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

Vendor/Developer: Accelrys Inc.

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

Software Website: http://www.accelrys.com/insight/I2_QC.html#DMol

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: