Keywords
Hartree–Fock methodFormalism (music)ChemistryMolecular orbitalDimethylformamideSolventSolvent effectsComputational chemistryMolecular dynamicsHamiltonian (control theory)QuantumMolecular orbital theoryAtomic physicsMolecular physicsMoleculeQuantum mechanicsPhysicsOrganic chemistry
Affiliated Institutions
Related Publications
Magnetic Effects and the Hartree-Fock Equation
The Hartree-Fock equations state that each electron in an atom or molecular system should move in a different potential. In some cases, particularly magnetic cases, this leads t...
A systematic preparation of new contracted Gaussian‐type orbital sets. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl
Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Using second-order many-body perturbation theory [MBPT(2)] and the gauge-including atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation...
Towards a Kohn-Sham potential via the optimized effective-potential method
The optimized effective-potential (OEP) method is applied to a self-interaction-corrected local-spin-density (SIC-LSD) energy functional. The local potential which results has t...
Improved <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers
Effective core potentials for the Ar, Kr, and Xe atoms derived from numerical Hartree–Fock and Dirac–Hartree–Fock wave functions are applied in SCF and CI calculations of homonu...
Publication Info
- Year
- 1974
- Type
- article
- Volume
- 34
- Issue
- 2
- Pages
- 145-155
- Citations
- 130
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
130
OpenAlex
Cite This
Henry A. Germer
(1974).
Solvent interaction within the Hartree-Fock SCF molecular orbital formalism.
Theoretical Chemistry Accounts
, 34
(2)
, 145-155.
https://doi.org/10.1007/bf00551365
Identifiers
- DOI
- 10.1007/bf00551365