DMol3
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:
