X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
physics, atomic, molecular & chemical (186) 186
chemistry, physical (153) 153
correlation-energy (138) 138
gaussian-basis sets (95) 95
wave-functions (59) 59
chemistry, multidisciplinary (47) 47
correlation energies (46) 46
density-functional theory (41) 41
ab-initio (40) 40
approximation (40) 40
density functional theory (35) 35
correlated molecular calculations (33) 33
density functionals (30) 30
ground-state (30) 30
analysis (29) 29
generalized gradient approximation (29) 29
extrapolation (28) 28
mathematics, interdisciplinary applications (28) 28
coupled-cluster theory (27) 27
basis-sets (26) 26
electron correlation (26) 26
index medicus (26) 26
chemistry (25) 25
convergence (25) 25
quantum theory (25) 25
density (24) 24
mathematical analysis (24) 24
plesset perturbation-theory (24) 24
atoms (23) 23
consistent basis-sets (22) 22
basis-set convergence (21) 21
correlation energy (21) 21
electronic-structure (21) 21
hartree-fock (21) 21
2nd-order correlation energies (19) 19
exchange-correlation energy (19) 19
molecules (19) 19
organic chemistry (19) 19
configuration-interaction (18) 18
correlated calculations (18) 18
correlation (18) 18
noncovalent interactions (18) 18
physics (18) 18
molecular calculations (17) 17
systems (17) 17
accuracy (16) 16
correlation cusp (16) 16
correlation-energy extrapolation (16) 16
perturbation-theory (16) 16
benchmark calculations (15) 15
quadratic configuration-interaction (15) 15
auxiliary basis-sets (14) 14
electron-gas (14) 14
electronic structure (14) 14
exchange (14) 14
quantum chemistry (14) 14
state correlation energies (14) 14
thermochemistry (14) 14
mathematical models (13) 13
perturbation theory (13) 13
thermochemical kinetics (13) 13
ab-initio calculations (12) 12
physics - chemical physics (12) 12
chemical properties (11) 11
configuration-interaction calculations (11) 11
coupled-cluster (11) 11
functionals (11) 11
hydrogen (11) 11
molecular wave-functions (11) 11
thermodynamics (11) 11
wave functions (11) 11
ab initio calculations (10) 10
boron (10) 10
electron correlation methods (10) 10
inorganic, organic, physical and analytical chemistry (10) 10
molecular structure (10) 10
physics, condensed matter (10) 10
accurate (9) 9
chemical physics (9) 9
chemical reactions (9) 9
configuration interaction (9) 9
density-functional-theory (9) 9
electrons (9) 9
main-group thermochemistry (9) 9
models, molecular (9) 9
molecular-orbital methods (9) 9
orbitals (9) 9
physical chemistry (9) 9
quantum-chemistry (9) 9
research (9) 9
total atomization energies (9) 9
algorithms (8) 8
chemical sciences (8) 8
closed-shell atoms (8) 8
computer simulation (8) 8
electron correlation-energy (8) 8
gas (8) 8
generalized-gradient-approximation (8) 8
materials science, multidisciplinary (8) 8
model (8) 8
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemical Physics Letters, ISSN 0009-2614, 1998, Volume 294, Issue 1, pp. 45 - 48
A proposal for extrapolation of correlated electronic structure calculations based on correlation-consistent polarized double- and triple-zeta basis sets is... 
N-2 | CONFIGURATION-INTERACTION | H2O | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | SYSTEMS | BENCHMARK CALCULATIONS | BOND-ENERGIES | CORRELATION ENERGIES | AFFINITIES
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1115, pp. 1 - 3
[Display omitted] •CBS Limit Extrapolation Calculator was developed to facilitate evaluation of 9 formulas for CBS limit values.•Calculator can be run in any... 
Google Chart | Extrapolation | CBS limit | JavaScript | DHTML | CORRELATED CALCULATIONS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | CONSISTENT | HYDROGEN | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | ATOMS | BENCHMARK CALCULATIONS | WATER
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8505 - 8516
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2018, Volume 20, Issue 34, pp. 22084 - 22098
The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention. Of the highest... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 34, pp. 22084 - 22098
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2015, Volume 36, Issue 14, pp. 1075 - 1082
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2013, Volume 9, Issue 9, pp. 3986 - 3994
The CCSD­(T) method is known as the gold-standard in quantum chemistry and has been the method of choice in quantum chemistry for over 20 years to obtain... 
QUADRATIC CONFIGURATION-INTERACTION | STABILIZATION ENERGIES | ELECTRON CORRELATION-ENERGY | ORBITAL METHOD | MANY-BODY EXPANSION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONNECTIVITY-BASED HIERARCHY | COUPLED-CLUSTER APPROACH | FRAGMENT POTENTIAL METHOD | STRAIN ENERGIES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2005, Volume 122, Issue 15, p. 154110
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2015, Volume 119, Issue 7, pp. 1208 - 1217
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 499, Issue 1, pp. 164 - 167
Complete basis set (CBS) extrapolated total energies are calculated for the ground state and lowest-lying excited state with different spin for Li to Ne using... 
HARTREE-FOCK LIMIT | CHEMISTRY, PHYSICAL | CONVERGENCE | CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 06/2018, Volume 118, Issue 12, pp. e25552 - n/a
Full configuration interaction calculations are performed for He2 using various orbital basis sets of the aug‐cc‐pVXZ type, with the correlation energies being... 
correlation energy | helium dimer | complete basis set extrapolation | MOLECULAR CALCULATIONS | BORON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LIMIT | RATES | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATOMS | CONVERGENCE | COUNTERPOISE CORRECTION | ERROR | GAUSSIAN-BASIS SETS | Force and energy
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2012, Volume 110, Issue 19-20, pp. 2557 - 2567
It is well known that the convergence of correlation energies in atomic and molecular calculations is relatively slow and that calculations aimed at high... 
one-electron basis sets | extrapolation | correlation energies | 2ND-ORDER CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2010, Volume 6, Issue 7, pp. 1951 - 1965
Journal Article