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Next: 45.1.4 MCSCF gradients (MCSCF) Up: 45.1 Analytical energy gradients Previous: 45.1.2 Scaling gradients (SCALE)   Contents   Index   PDF

45.1.3 Defining the orbitals for SCF gradients (ORBITAL)


In the SCF case, record.file specifies the location of the orbitals, which are used for constructing density matrices, etc. This card is only needed if the SCF for which the gradient is to be computed was not the most recent energy calculation.

For MCSCF wavefunctions, the ORBITAL card is not needed, because the location of the orbitals is stored in the MCSCF dump record. 2017-12-11