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43.6 Saving the VB wavefunction

SAVE,vb,civb;

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.

It is normally advisable to use records on file 2 for vb and civb.


molpro@molpro.net 2018-07-18