Keywords
Time-dependent density functional theoryRydberg formulaExcitationBasis setAdiabatic processDensity functional theoryValence (chemistry)CoulombComputationBasis (linear algebra)PhysicsAtomic physicsDensity matrixQuantum mechanicsIonizationMathematicsAlgorithmElectron
Affiliated Institutions
Related Publications
Chemistry with ADF
Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integ...
Precise density-functional method for periodic structures
A density-functional method for calculations on periodic systems (periodicity in one, two, or three dimensions) is presented in which all aspects of numerical precision are effi...
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory (DFT), quantities accurately,...
Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4
Extensive SCF LCAO MO calculations utilizing comparable Gaussian basis sets for OH−, H2O, NH3, and CH4 give SCF energies of −75.377, −76.034, −56.201, and −40.198 a.u., respecti...
Polarization CI wavefunctions: the valence states of the NH radical
The polarization configuration interaction (POL–CI) wavefunction is described. Calculations are reported for the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π states of the NH molecules in...
Publication Info
- Year
- 1997
- Type
- article
- Volume
- 264
- Issue
- 6
- Pages
- 573-578
- Citations
- 606
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
606
OpenAlex
Cite This
Rüdiger Bauernschmitt,
Marco Häser,
Oliver Treutler
et al.
(1997).
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions.
Chemical Physics Letters
, 264
(6)
, 573-578.
https://doi.org/10.1016/s0009-2614(96)01343-7
Identifiers
- DOI
- 10.1016/s0009-2614(96)01343-7