X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
improved virtual orbitals (20) 20
chemistry, physical (17) 17
physics, atomic, molecular & chemical (16) 16
chemistry, multidisciplinary (10) 10
multireference perturbation theory (8) 8
configuration-interaction (7) 7
state-specific method (7) 7
analysis (6) 6
chemistry (6) 6
excited-states (6) 6
ground-state (5) 5
many-electron systems (5) 5
rydberg levels (5) 5
algorithms (4) 4
configuration interaction (4) 4
electronic structure (4) 4
electronic-structure (4) 4
improved quantum-theory (4) 4
self-consistent-field (4) 4
spectroscopic constants (4) 4
wave functions (4) 4
ab-initio (3) 3
barrier height (3) 3
basis-sets (3) 3
computer simulation (3) 3
coupled-cluster methods (3) 3
density-functional theory (3) 3
dual basis-sets (3) 3
improved quantum theory (3) 3
index medicus (3) 3
matrix renormalization-group (3) 3
model (3) 3
molecules (3) 3
multireference perturbation-theory (3) 3
organic chemistry (3) 3
perturbation theory (3) 3
states (3) 3
usage (3) 3
ab initio (2) 2
abinitio calculations (2) 2
accurate (2) 2
active-space (2) 2
basis-set limit (2) 2
bond-breaking (2) 2
bonds (2) 2
breathing orbitals (2) 2
casvb (2) 2
coupled wave-function (2) 2
coupled-cluster (2) 2
density functional theory (2) 2
effective core potentials (2) 2
efficiency enhancement (2) 2
energies (2) 2
energy (2) 2
ground-excited energy surfaces (2) 2
improved (2) 2
improved force-fields (2) 2
materials science, multidisciplinary (2) 2
mathematics, interdisciplinary applications (2) 2
models, chemical (2) 2
models, molecular (2) 2
molecular orbitals (2) 2
nonorthogonal orbitals (2) 2
orbitals (2) 2
physics (2) 2
plesset perturbation-theory (2) 2
potential energy (2) 2
potential energy surfaces (2) 2
potential-energy surface (2) 2
quantum theory (2) 2
spin-coupled (2) 2
spin-flip approach (2) 2
state‐specific method (2) 2
symmetry-breaking (2) 2
valence (2) 2
valence bond theory (2) 2
vb-scf (2) 2
vibrational levels (2) 2
"urban parameterization" or "urban canopy model" - mathematically, describing average effects of a configuration of buildings and streets on atmosphere (1) 1
1st principles (1) 1
2-configuration (1) 1
2nd-order perturbation-theory (1) 1
[1,2] sigmatropic shifts (1) 1
ab-initio calculations (1) 1
absorption fine-structure (1) 1
acetaldehyde (1) 1
acetone (1) 1
acetylcholinesterase - metabolism (1) 1
acrolein (1) 1
activation (1) 1
activation strain model (1) 1
activation-analysis (1) 1
adapted polarization functions (1) 1
aktivierungsanalyse (1) 1
algorithm (1) 1
allyl (1) 1
allyl cation (1) 1
alzheimers-disease (1) 1
am1 (1) 1
am1-asterisk-parameters (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Computational Chemistry, ISSN 0192-8651, 05/2015, Volume 36, Issue 12, pp. 907 - 925
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2016, Volume 145, Issue 22, p. 224309
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 05/2015, Volume 36, Issue 12, pp. 907 - 925
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2010, Volume 133, Issue 17, p. 174126
To reduce the basis set incompleteness of the complete-active-space self-consistent field (CASSCF) wave function and energy we develop a second-order... 
WAVE-FUNCTION | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION CUSP | MOLLER-PLESSET CALCULATIONS | DUAL BASIS-SETS | MOLECULAR ELECTRONIC-STRUCTURE | FORMULATION | RYDBERG LEVELS | IMPROVED VIRTUAL ORBITALS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2010, Volume 133, Issue 4, pp. 044116 - 044116-6
We have performed an assessment of the Hartree-Fock perturbative correction (HFPC) on a large and diverse set of molecules and reactions. Errors in both... 
DUAL BASIS-SETS | MODEL | RYDBERG LEVELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPROVED VIRTUAL ORBITALS | MOLECULES
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 05/2011, Volume 508, Issue 1-3, pp. 177 - 181
[Display omitted] ► A convenient method incorporating the higher-order relativistic and basis-set effects. ► A connection between low-cost two-component and... 
TRANSFORMATION | ORDER | ACCURATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | HAMILTONIANS | RYDBERG LEVELS | IMPROVED VIRTUAL ORBITALS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2010, Volume 12, Issue 36, pp. 1759 - 1765
We propose a density functional perturbative scheme to approximate the energy of a high-level DFT calculation at a significantly reduced cost. Our approach... 
INTEGRALS | BASIS-SET LIMIT | GAUSSIAN-BASIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUADRATURE | CHEMISTRY, PHYSICAL | MODEL | ENERGIES | RYDBERG LEVELS | IMPROVED VIRTUAL ORBITALS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 500, Issue 1, pp. 167 - 171
[Display omitted] ► Response equation extrapolation reduces number of cycles to 1–2. ► Accelerates correlated-wavefunction molecular dynamics, such as MP2. ►... 
ANALYTICAL GRADIENT | AUXILIARY BASIS-SETS | MATRIX | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | DUAL BASIS-SETS | DENSITY-FUNCTIONAL THEORY | 1ST PRINCIPLES | DERIVATIVES | IMPROVED VIRTUAL ORBITALS
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2018, Volume 116, Issue 18, pp. 2343 - 2363
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2012, Volume 112, Issue 20, pp. 3421 - 3433
Journal Article