QcSerenity-Devs

There is a newer version of the record available.

Published March 19, 2024 | Version 1.6.1
Software Open

qcserenity/serenity: Release 1.6.1

Authors/Creators

  • 1. ROR icon Covestro (Germany)

Description

Release 1.6.1 (19.03.2024)

Functionalities

  • Added a task that provides direct access to integral files such as the core Hamiltonian (Moritz Bensberg)
  • External charges may now be used as an additional potential and read from file (Moritz Bensberg)

Technical Features

  • Negative numbers as input for unsigned variables are now taken as their absolute value and a warning is issued (Niklas Göllmann)
  • SCF-Damping reworked internally (Lukas Paetow)

Files

qcserenity/serenity-1.6.1.zip

Files (23.4 MB)

Name Size Download all
md5:ceb909d43e8230b4396d431057bc0cc1
23.4 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/qcserenity/serenity/tree/1.6.1 (URL)

Software

Repository URL
https://github.com/qcserenity/serenity
Programming language
C++ , Python