repeat_esp

Repeating electrostatic potential extracted atomic charges

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Last Update: 2013-01-22

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REPEAT provides a best fit to an ab initio electrostatic potential (ESP) by solving a system of linear equations to minimize an error functional between the DFT ESP and an esp derived from point charges located at atomic centres.

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Programming Language

C++

Registered

2013-01-17

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$300 in Free Credit Towards Top Cloud Services

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Start your project in minutes. After credits run out, 20+ products include free monthly usage. Only pay when you're ready to scale.

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