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    • Input sections
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Last edited by Xiaolin Liu Nov 19, 2020
Page history

sections

Sections under "Input sections"

  • Overview: Provides an overview of the input file structure and sections
  • QM: Specification of the Hamiltonian, wavefunction, and type of calculation
  • Molecule: Specification of molecular information such as atoms, charge, and multiplicity
  • Basis: Specification of the basis used for the calculation
  • Ints: Options to control integral computation
  • DFTInts: Options to control DFT grid evaluation
  • SCF: Options to control SCF procedure
  • RT: Options to control real time electron dynamics procedure
  • Response: Options to control response theory procedures
  • Misc: Options to specify computational model (parallelism, memory)
  • CC: Options to control Coupled-cluster calculations
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Overview and Features

Getting ChronusQ

Running ChronusQ

Input sections

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