GAMESS

From HP-SEE Wiki

(Difference between revisions)
Jump to: navigation, search
(Dependacies)
(Recommendations for Configuration and Usage)
 
Line 56: Line 56:
== Recommendations for Configuration and Usage ==
== Recommendations for Configuration and Usage ==
-
 
-
Please describe here any common settings, configurations or conventions that would make the usage of this resource (library or tool) more interoperable or scalable across the HP-SEE resources. These recommendations should include anything that is related to the resource and is agreed upon by administrators and users, or across sites and applications. These recommendations should emerge from questions or discussions opened by site administrators or application developers, at any stage, including installation, development, usage, or adaptation for another HPC centre.
 
-
 
-
Provided descriptions should describe general or site specific aspects of resource installation, configuration and usage, or describe the guidelines or convention for deploying or using the resource within the local (user/site) or temporary environment (job). Examples are:
 
-
 
-
* Common configuration settings of execution environment
 
-
* Filesystem path or local access string
 
-
* Environment variables to be set or used by applications
 
-
* Options (e.g. additional modules) that are needed or required by applications and should be present
 
-
* Minimum quantitative values (e.g. quotas) offered by the site
 
-
* Location and format of some configuration or usage hint instructing applications on proper use of the resource or site specific policy
 
-
* Key installation or configuration settings that should be set to a common value, or locally tweaked by local site admins
 
-
* Conventions for application or job bound installation and usage of the resource
 

Latest revision as of 08:05, 5 September 2011

Contents


Authors/Maintainers

  • Also origin, if the software comes from a specific project.

Summary

GAMESS (General Atomic and Molecular Electronic Structure System) 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. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and various spin- orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials or model core potentials, so that essentially the entire periodic table can be considered.

Features

  • Listed features

Architectural/Functional Overview

  • high level design info, how it works, performance - may be a link, or several links

Usage Overview

  • If possible with small example - may be a link

Dependencies

  • list of all relevant dependencies on other libraries

HP-SEE Applications

  • Applications using it

Resource Centers

  • BG, BG
  • HPCG, BG
  • NCIT-Cluster, RO

Usage by Other Projects and Communities

  • If any

Recommendations for Configuration and Usage