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	== Recommendations for Configuration and Usage ==		== Recommendations for Configuration and Usage ==
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-	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.
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-	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:
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-	* 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

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Latest revision as of 08:04, 5 September 2011

Contents 1 Information 1.1 Authors/Maintainers 1.2 Summary 1.3 Features 1.4 Architectural/Functional Overview 1.5 Usage Overview 1.6 Dependencies 1.7 HP-SEE Applications 1.8 Resource Centers 1.9 Usage by other projects and communities 1.10 Recommendations for Configuration and Usage

Information

• Web site: http://www.gaussian.com/
• Described version: 09 Revision: B.01
• Licensing: Commercial
• User documentation: http://www.gaussian.com/g_tech/g_ur/g09help.htm
• Download: only shipping
• Source code: N/A

Authors/Maintainers

• Maintenance

Summary

Gaussian 09 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09 models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures). With Gaussian 09, you can thoroughly investigate the chemical problems that interest you. For example, not only can you minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the located stationary points are in fact minima and transition states. You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. Fundamental algorithms:

• Calculation of 1- & 2-electron integrals over any contracted gaussian functions
• Conventional, direct, semi-direct and in-core algorithms
• Linearized computational cost via automated fast multipole methods (FMM) and sparse matrix techniques
• Network/cluster and shared memory (SMP) parallelism
• Harris initial guess (much more accurate, especially for metals)
• Initial guess generated from fragment guesses or fragment SCF solutions
• Density fitting and Coulomb engine for pure DFT calculations, including automated generation of fitting basis sets
• O(N) exact exchange for HF and hybrid DFT
• 1D, 2D, 3D periodic boundary conditions (PBC) energies & gradients (HF & DFT)

The NIIFI has one GAUSSIAN site licence which is independent from the CPU count. Unlimited users can use it. The software’s price was calculated for these conditions.

Features

• features

Architectural/Functional Overview

• http://www.gaussian.com/g_prod/g09b.htm

Usage Overview

• If possible with small example - may be a link

Dependencies

• Linux/UNIX/Intel Mac

HP-SEE Applications

• MDCisplatin (Molecular Design of Platinum Group Metal Complexes as Potential Non-classical Cisplatin Analogues)
• CompChem (QM, MM, and MD computation in chemistry)

Resource Centers

• IFIN_Bio, RO
• NCIT-Cluster, RO
• NIIFI SC, HU

Usage by other projects and communities

• If any

Recommendations for Configuration and Usage