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Revision 1 as of 2013-09-12 09:49:18

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location: scf

Scf

Contents

  1. Scf
    1. General keywords
      1. RHF/UHF/ROHF
      2. RKS/UKS/ROKS
    2. Expert keywords
      1. Keyword3
      2. Keyword4
  2. Depend Files
  3. Examples

HF/DFT.

General keywords

RHF/UHF/ROHF

Must input one of them if Hartree-Fock calculation is required. Require for restricted/unrestricted/restricted open shell Hartree-Fock calculations.

Example: 

$Scf
RHF
$end

RKS/UKS/ROKS

xxx

Expert keywords

Keyword3

xxx

Keyword4

xxx

Depend Files

Filename

Description

Format

Examples