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the_vb_program_casvb [2025/07/18 10:43] – very minor changes dlcthe_vb_program_casvb [2026/01/30 13:50] (current) – doll
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   * variational optimization of quite general types of nonorthogonal MCSCF or so-called modern valence bond wavefunctions;   * variational optimization of quite general types of nonorthogonal MCSCF or so-called modern valence bond wavefunctions;
-  * generating representations of CASSCF wavefunctions in modern valence bond form, using overlap- (//relatively inexpensive//) or energy-based criteria.+  * to generate representations of CASSCF wavefunctions in modern valence bond form, using overlap- (//relatively inexpensive//) or energy-based criteria.
  
  
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 ''READ'',''ALL'' [,''FROM'',//record//]; ''READ'',''ALL'' [,''FROM'',//record//];
  
-In this way a subset of orbitals and/or structure coefficients may be picked out from a previous calculation. Renumbering of orbitals or structures can be done using the “''AS''" construct as outlined above. If the VB wavefunction was previously saved in the AO basis, the orbitals will be projected onto the present active space (note that it is necessary to specify a record name for the molecular orbitals (//orb// in the ''START'' commmand) for this to be possible).+In this way a subset of orbitals and/or structure coefficients may be picked out from a previous calculation. Renumbering of orbitals or structures can be done using the “''AS''" construct as outlined above. If the VB wavefunction was previously saved in the AO basis, the orbitals will be projected onto the present active space (note that it is necessary to specify a record name for the molecular orbitals (//orb// in the ''START'' command) for this to be possible).
  
 Default for //record// is the //vb// record name specified in keyword ''START'' (if applicable). Default for //record// is the //vb// record name specified in keyword ''START'' (if applicable).