DMol

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:

Installed Copies:

NCSA: SGI Altix (Version - 4.4)