Keywords
Basis (linear algebra)PolarizabilityBasis setAtomic physicsWave functionSTO-nG basis setsMolecular orbitalIonizationMatrix (chemical analysis)ChemistryIonPhysicsComputational chemistryQuantum mechanicsMoleculeMathematicsDensity functional theoryComplete active spaceGeometry
Affiliated Institutions
Related Publications
Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis se...
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
A general contraction scheme for Gaussian basis sets is presented. The contraction coefficients are defined by the natural orbitals obtained from an atomic configuration-interac...
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers hav...
Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2
The potential energy function of the N2 molecule is calculated using the internally contracted multireference CI method (CMRCI) and complete active space SCF (CASSCF) reference ...
Publication Info
- Year
- 1990
- Type
- article
- Volume
- 77
- Issue
- 5
- Pages
- 291-306
- Citations
- 1959
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1959
OpenAlex
Cite This
Per‐Olof Widmark,
Per-�ke Malmqvist,
Bj�rn O. Roos
(1990).
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions.
Theoretical Chemistry Accounts
, 77
(5)
, 291-306.
https://doi.org/10.1007/bf01120130
Identifiers
- DOI
- 10.1007/bf01120130