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FCIDUMP

Overview

The FCIDUMP module writes the 1-electron and 2-electron integrals to disk folllowing the format specified in the paper 1

The module is used when following NWChem task directive is specified

task dft fcidump

The input for the module is taken from the FCIDUMP input block

FCIDUMP
  ... 
END

The resulting file will be named file_prefix.fcidump

ORBITALS - Orbitals specifications

ORBITALS [(molecular || atomic) default molecular]

The ORBITALS keyword can have the value molecular (default) or atomic. When the default keyword molecular is used, the integrals are transformed using the molecular orbitals. When the keyword atomic is specified, the integrals are evaluated using the atomic orbitals (option not implemented yet)

FREEZE - Freezing orbitals

When using molecular orbitals, orbitals can be frozen as described in the MP2 section

Examples

...
dft
 xc hfexch
end

task dft

fcidump
 orbitals molecular
 freeze atomic
end

task dft fcidump

References

  1. Knowles, P. J.; Handy, N. C. A Determinant Based Full Configuration Interaction Program. Computer Physics Communications 1989, 54, 75–83. https://doi.org/10.1016/0010-4655(89)90033-7. ↩