Keywords
ComputationAtomic orbitalWorkstationAb initioComputational scienceComputational chemistryDipoleQuadratic growthFullereneOrder (exchange)Atomic physicsComputer scienceMolecular physicsPhysicsChemistryMaterials scienceAlgorithmQuantum mechanics
Affiliated Institutions
Related Publications
The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrat...
Comparison of atomic charges derived via different procedures
Abstract Atomic charges were obtained from ab initio molecular orbital calculations using a variety of procedures to compare them and assess their utility. Two procedures based ...
Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp><i>ab</i>‐<i>initio</i> calculations
Abstract The principles and structure of an LCAO ‐ MO ab ‐ initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and ...
<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
An implementation of RI–SCF on parallel computers
The resolution of the identity (RI) approximation to the Hartree–Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a descri...
Publication Info
- Year
- 1992
- Type
- article
- Volume
- 83
- Issue
- 5-6
- Pages
- 455-470
- Citations
- 260
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
260
OpenAlex
0
Influential
242
CrossRef
Cite This
Marco H�ser,
Reinhart Ahlrichs,
H. P. Baron
et al.
(1992).
Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters.
Theoretical Chemistry Accounts
, 83
(5-6)
, 455-470.
https://doi.org/10.1007/bf01113068
Identifiers
- DOI
- 10.1007/bf01113068