Description

 

 

The General Atomic and Molecular Electronic Structure System (GAMESS)

GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.

GAMESS Website

All Categories (1-5 of 5)

1. MIT Atomic-Scale Modeling Toolkit

   15 Jan 2008 | | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

   Tools for Atomic-Scale Modeling

2. Molecular Modeling and Electronic Structure Calculations with QC-Lab

   28 Apr 2017 | | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

   This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool...

3. Facio

   out of 5 stars 

   25 May 2008 | | Contributor(s):: Masahiko Suenaga

   Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for...

4. Northwestern University Initiative for Teaching Nanoscience

   out of 5 stars 

   12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

   This package allows users to study and analyze of molecular properties using various electronic structure methods.

5. QC-Lab

   out of 5 stars 

   14 Feb 2006 | | Contributor(s):: Baudilio Tejerina

   Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules