A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives - Concepedia

Concepedia

Publication | Closed Access

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

2.1K

Citations

48

References

1999

Year

Stefan Dapprich, István Komáromi, K. Suzie Byun, Keiji Morokuma, Michael J. Frisch

Journal of Molecular Structure THEOCHEM

Numerical AnalysisNumerical ComputationEngineeringPhysicsValidated NumericsVibrational FrequenciesSpectral AnalysisElectric Field DerivativesFourier AnalysisGaussian AnalysisApproximation TheoryNew Oniom Implementation

References

	Year	Citations

Page 1