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.

Project Activity

See All Activity >

Follow repeat_esp

repeat_esp Web Site

Other Useful Business Software
MongoDB Atlas runs apps anywhere Icon
MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.
Start Free
Rate This Project
Login To Rate This Project

User Reviews

Be the first to post a review of repeat_esp!

Additional Project Details

Programming Language

C++

Registered

2013-01-17
Report inappropriate content