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  • ChronusQ
  • chronusq_publicchronusq_public
  • Wiki
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  • Molecule

Molecule · History

Page version Author Changes Last updated
8aba42d8 Ben Link
Update Molecule
May 12, 2022
b073c1ef Ben Link
Update Molecule
Mar 23, 2022
fa2e5194 Chad Hoyer
Update Molecule with Fractional Nuclear Charge Specification
May 04, 2021
3a343bf5 Andrew Wildman
Replace old wiki with new one
Oct 13, 2020
Clone repository

Overview and Features

Getting ChronusQ

Running ChronusQ

Input sections

     Overview
     QM and PROTQM
     Molecule
     Basis and DFBasis
     Ints
     DFTInts
     SCF
     RT
     Response
     CC
     MCSCF
     Misc

FAQ

Examples

     HF energy
     Relativistic DFT Energy
     Linear Response TDDFT
     Frequency dependent TDHF
     Model Order Reduction of TDDFT
     Electron dynamics

Keyword Reference

Binary Reference