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Molcas

  • Openness:0 ☆☆☆
  • Document quality:3 ★★★

An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.

Information
Last Update:2021/03/05

Official site

http://www.molcas.org/

License

Molcas License；http://www.molcas.org/order.html Contact : http://www.molcas.org/contact.html
Availability Unix/Linux, Binaries for MacOS and Linux are available Fortran or C (Linux,Mac Os,Win AIX Solaris FreeBSD..etc) compliers are necessary
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