DescriptionExample Description This keyword is found in the second and later automatically generated job steps for compound calculation like Opt Freq. It serves to ensure that all basis set, ECP, and fitting set information (as applicable) is read from the checkpoint...
DescriptionAvailabilityExamples Description The MINDO3 keyword requests a semi-empirical calculation using the MINDO3 Hamiltonian [Bingham75, Dewar77] method. No basis set keyword should be specified. Availability Energies, “analytic” gradients, and...
Description Description The cutoffs used in computing and storing integrals and the convergence criteria applied in SCF and CPHF calculations are appropriate for most molecules and basis sets. However, if a nearly linearly dependent basis set is used, very large MO...
DescriptionAvailabilityExamples Description The MNDO keyword requests a semi-empirical calculation using the MNDO Hamiltonian [Dewar77, Dewar78, Dewar78a, Davis81, Dewar83, Dewar83a, Dewar84, Dewar85a, Dewar86] method. No basis set keyword should be specified....
DescriptionAvailabilityExamples Description This method keyword requests a semi-empirical calculation using the CNDO Hamiltonian [Pople66]. No basis set keyword should be specified. Availability Energies, pseudo-analytic gradients, and numerical frequencies. Examples...
DescriptionRelated Keywords Description This keyword specifies the username that is stored in the archive entry for the calculation. It takes the desired username as its parameter (e.g., Name=RChavez). On UNIX systems, the default for the username is the operating...
