MOPAC 5.022mn

  • James J.P. Stewart (Creator)
  • Lucas J. Fiedlet (Creator)
  • Jingjing Zheng (Creator)
  • Ivan Rossi (Creator)
  • Wei Ping Hu (Creator)
  • Gillian C. Lynch (Creator)
  • Yi Ping Liu (Creator)
  • Peng Zhang (Creator)
  • Yao Yuan Chuang (Creator)
  • Jingzhi Pu (Creator)
  • Jiabo Li (Creator)
  • Patton L. Fast (Creator)
  • Christopher J. Cramer (Creator)
  • Jiali Gao (Creator)
  • Donald G Truhlar (Creator)

Dataset

Description

MOPAC 5.022mn is an enhanced version of MOPAC 5 for quantum chemistry calculations employing semiempirical molecular orbital theory. The noteworthy features are summarized in the abstract with further details in the manual. The tar file contains source code, sample input, and sample output.
Date made available2023
PublisherZENODO

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