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32.6 Saving the VB wavefunction

SAVE,vb,civb,vbao;

vb: record name for VB wavefunction (default is first available record after 3200.2), i.e., orbitals and structure coefficients.

civb: record name for valence bond full CI vector defined in terms of the CASSCF MOs (default is 3300.2). Saving this vector is necessary for the calculation of further properties, geometry optimization, etc.

vbao: record name for valence bond wavefunction in the AO basis. Note that specifying orb in the START directive is a precondition for this keyword. It may be useful for plotting of orbitals, or for providing a guess to be used in the interpretation of a CASSCF solution employing a different active space.


P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002