Recent developments in the PySCF program package

Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi LiuNarbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
Article number024109
JournalJournal of Chemical Physics
Volume153
Issue number2
Number of pages20
ISSN0021-9606
DOIs
Publication statusPublished - 14 Jul 2020
MoE publication typeA1 Journal article-refereed

Fields of Science

  • COUPLED-CLUSTER METHOD
  • ELECTRIC-FIELD-GRADIENT
  • DENSITY-FUNCTIONAL CALCULATIONS
  • BATH CONFIGURATION-INTERACTION
  • TRANSITION-METAL-COMPLEXES
  • HARTREE-FOCK
  • ATOMIC ORBITALS
  • AB-INITIO
  • G-TENSOR
  • PERTURBATION-THEORY
  • 114 Physical sciences
  • 116 Chemical sciences

Cite this

Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z-H., Eriksen, J. J., Gao, Y., Guo, S., Hermann, J., Hermes, M. R., Koh, K., Koval, P., Lehtola, S., Li, Z., ... Chan, G. K-L. (2020). Recent developments in the PySCF program package. Journal of Chemical Physics, 153(2), [024109]. https://doi.org/10.1063/5.0006074