Download Shareware and Freeware Software for Windows, Linux, Macintosh, PDA

line Home  |  About Us  |  Link To Us  |  FAQ  |  Contact

Serving Software Downloads in 976 Categories, Downloaded 29.980.517 Times

Screenshot

Ascalaph Quantum 1.7.12

Ascalaph Quantum
The Ascalaph Quantum package provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS / Firefly. Quantum calculations are performed using the PC GAMESS program.

FEATURES:

Energy calculations :
· Energy calculation mode is controlled by selecting the basis and method to account for electron correlation.

Optimization:
· Geometry optimization is a routine job. The optimization cannot be applied to...