Orbitals file

From Zori Wiki

The orbitals files contain the information about the orbitals including the basis sets and molecular orbitals vectors that describe the orbitals. The positions and charges of the nuclei as well as the occupations of the orbitals and information related to the Slater determinant(s) and Correlation functions can be found in the psi file. 

  < ?xml version="1.0"?>
  < Orbitals>
  < Basis>
  < Center Name="XXXX" Charge="XXXX" X="XXXX" Y="XXXX" Z="XXXX"><Contraction Slaterize="XXXX">
   <Slater Level="XXX" Type="XXXX" Exponent="XXXX" Coefficient="XXXX"></Slater></Contraction>
   <Contraction Slaterize="XXXX"><Gaussian Type="XXXX" Exponent="XXXX" Coefficient="XXXX" />
   <Gaussian Type="XXXX" Exponent="XXXX" Coefficient="XXXX" /></Contraction>
  </ Center>< Center Name="XXXX" ... />
    ....skipping basis info....
  <Vector ID="1" >
    0.00064377472899999997 -0.00035721937699999999 -0.00010350853 -3.45467633e-05 -4.6047284799999998e-05
    0.0 -0.00014017661 -0.000226191093 0.0 -7.7534935199999994e-05  
  </Vector><Vector ID="2" >
    ....skipping vector info....
  <Options MOVectorCutoff="XXXX" PrimitiveVectorCutoff="XXXX" Spline="XXXX"
       NumSplineKnots="XXXX" SplineType="XXXX" SplineDerivs="XXXX"
       ContractionCutoff="XXXX" LocalizationRadius="XXXX" Localize="XXXX"
       ContractionLaplacianCutoff="XXXX" />
  <Grid UseGrid="XXXX" Padding="XXXX" NumElements="XXXX"></Grid></Orbitals>
Table of contents
1 Basis
2 Vector
3 Options
4 Grid
[edit]

Basis

  • Center
    • Contraction
      • Slaterize = whether to anti-symmetrize the contraction or not
      • Gaussian = Gaussian primitive
      • Slater = Slater primitive
      • Gaussian or Slater primitives contain the following tags:
        • Coefficient =
        • Exponent =
        • Type =
      • Slater primitives also contain:
        • Level =
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Vector

The following tags are fully optional

  • ID = an integer identification number for molecular orbitals
  • Occupation or Occ = Valid occupations for molecular orbitals are "A" (alpha), "B" (beta), "D" (doubly occupied), "U" (unoccupied)
[edit]

Options

  • MOVectorCutoff =
  • PrimitiveVectorCutoff =
  • ContractionCutoff
  • ContractionLaplacianCutoff
  • ContractionAmplitudeCutoff
  • ContractionMinExtent
  • ContractionMaxExtent
  • OrbitalBasisProductCutoff
  • OrbitalBasisProductFraction
  • Spline
  • SplineDerivs
  • Localize
  • LocalizationRadius
  • NumSplineKnots
  • SplineType = Primitive or MO
[edit]

Grid

If < Grid > is not present then no grid will be generated.

  • UseGrid = True or False generate and use a Grid to speed up calculations
  • Padding = numerical value of the radius of the extent the grid from a nucleus (atom center)
  • NumElements = number of grid elements (cubes)

Link to psi file for more information about the wavefunction files Return to example files or zori manual

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