Concepedia

Pseudopotential MRD CI calculations of nickel-containing molecules. II. The electronic 1Σ+ ground state and 20 low-lying excited states of the NiSi molecule

Helmut Haberlandt

Chemical Physics · 1989 · 14 citations · 23 references

DOI

Concepts

References

23

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

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Configuration interaction calculations on the nitrogen molecule

Stephen R. Langhoff, Ernest R. Davidson · International Journal of Quantum Chemistry · 1974 · 2.9K citations

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Individualized configuration selection in CI calculations with subsequent energy extrapolation

Robert J. Buenker, Sigrid D. Peyerimhoff · Theoretical Chemistry Accounts · 1974 · 1.3K citations

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Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

Robert J. Buenker, Sigrid D. Peyerimhoff, Werner Butscher · Molecular Physics · 1978 · 1K citations

, , +14

Energy extrapolation in CI calculations

Robert J. Buenker, Sigrid D. Peyerimhoff · Theoretical Chemistry Accounts · 1975 · 1K citations

, , +3