Standard deviation in reduced errors (<scp>SDRE</scp>): A criterion to assess the relative overall quality of approximate wavefunctions

Zeiss, G. D.; Whitehead, M. A.

doi:10.1002/jcc.540040205

Cited by 4 publications

(2 citation statements)

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“…In MOM, 2 p a orbitals usually contribute more to the total overlap than 2 s orbitals, and therefore 2 p a populations are less altered by perturbations. In the RHF, and to a lesser extent the NDDO method, a 2 s electron is more tightly bound In almost all cases, constraints lower energies and SDRE (40) values, Table 9, and improve most property expectation values, Table 8, compared to the free variational results. The gross orbital populations, Table 10, indicate that single constraints mainly alter the distribution of .ir charge density between the carbon and oxygen atoms.…”

Section: Hf"mentioning

confidence: 91%

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A possible resurrection of the abinitio maximum overlap (MOM) method

Whitehead¹,

Zeiss²

1983

Can. J. Chem.

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A constrained variational theory is applied to the abinitio maximum overlap (MOM) method. The results for N2, HF, CO, and LiH, in which MOM wavefunctions satisfy constraints based on RHF, experimental or theoretical values, are discussed. The numerical results show that constraining the MOM wavefunctions with one or more constraints corrects the worst deficiencies in accuracy in the wavefunctions.

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Section: Hf"mentioning

confidence: 91%

“…The maximum overlap calculations used the same STO-4G basis functions with Slater exponents that were employed in the NDDO (23,40) calculations.…”

Section: Constrained Mom Calculations Using Constraints Based On Rhf mentioning

confidence: 99%