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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Custom VMs From 1 to 96 vCPUs With 99.95% Uptime

General-purpose, compute-optimized, or GPU/TPU-accelerated. Built to your exact specs.

Live migration and automatic failover keep workloads online through maintenance. One free e2-micro VM every month.

Try Free

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