X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (1748) 1748
Publication (121) 121
Book Chapter (31) 31
Conference Proceeding (9) 9
Dissertation (8) 8
Book Review (3) 3
Government Document (2) 2
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
plesset perturbation-theory (1166) 1166
physics, atomic, molecular & chemical (1057) 1057
chemistry, physical (1007) 1007
density-functional theory (282) 282
gaussian-basis sets (278) 278
ab-initio (269) 269
wave-functions (244) 244
chemistry, multidisciplinary (238) 238
basis-sets (206) 206
moller-plesset (183) 183
electron correlation (176) 176
index medicus (171) 171
analysis (168) 168
coupled-cluster theory (166) 166
chemistry (145) 145
mathematical analysis (140) 140
auxiliary basis-sets (135) 135
density functional theory (128) 128
electron correlation methods (128) 128
quantum theory (116) 116
correlated molecular calculations (114) 114
configuration-interaction (113) 113
approximation (112) 112
molecules (109) 109
hartree-fock (106) 106
perturbation theory (105) 105
energies (102) 102
noncovalent interactions (96) 96
perturbation-theory (95) 95
coupled-cluster (93) 93
correlation-energy (88) 88
thermodynamics (88) 88
density (84) 84
systems (79) 79
clusters (78) 78
excited-states (77) 77
density functionals (76) 76
ab-initio calculations (75) 75
chemical properties (75) 75
research (75) 75
electronic-structure (72) 72
mp2 (72) 72
self-consistent-field (72) 72
spin (72) 72
atoms (71) 71
molecular-orbital methods (71) 71
organic chemistry (69) 69
moller-plesset perturbation theory (67) 67
consistent basis-sets (66) 66
spectroscopy (66) 66
algorithms (65) 65
energy (65) 65
interaction energies (65) 65
moller-plesset theory (64) 64
models, molecular (63) 63
physical chemistry (61) 61
convergence (59) 59
potential-energy surface (59) 59
electrons (58) 58
computation (55) 55
molecular structure (55) 55
correlation cusp (54) 54
hydrogen bonding (54) 54
intermolecular interactions (54) 54
orbitals (54) 54
quantum-chemistry (54) 54
computer simulation (53) 53
electronic structure (53) 53
models, chemical (53) 53
quadratic configuration-interaction (53) 53
mathematics, interdisciplinary applications (52) 52
ab initio calculations (51) 51
complexes (51) 51
electronic-structure calculations (51) 51
quantum chemistry (51) 51
resolution (51) 51
correlation (50) 50
ground-state (50) 50
accuracy (49) 49
gas-phase (48) 48
molecular calculations (48) 48
møller-plesset perturbation theory (48) 48
potential-energy surfaces (48) 48
generalized moller-plesset (47) 47
physics (47) 47
model (46) 46
triples correction t (46) 46
usage (46) 46
hydrogen (45) 45
basis-set convergence (44) 44
mathematical models (44) 44
spectra (43) 43
chemistry, organic (42) 42
kinetics (42) 42
density fitting approximations (41) 41
generalized gradient approximation (41) 41
inorganic, organic, physical and analytical chemistry (40) 40
theoretical and computational chemistry (40) 40
wave functions (40) 40
density-functional-theory (39) 39
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Chemical Physics, ISSN 0021-9606, 12/2013, Volume 139, Issue 24, p. 244109
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 12, p. 124132
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2011, Volume 135, Issue 8, pp. 081106 - 081106-4
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [ J. Chem. Phys. 134 , 214113 ( 2011 ) ], is combined with internally... 
CONFIGURATION-INTERACTION CALCULATIONS | REFERENCE WAVE-FUNCTIONS | GENERALIZED MOLLER-PLESSET | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BASIS-SETS | CONICAL INTERSECTIONS | OPEN-SHELL | MS-CASPT2 | EXCITED-STATES | SINGLET
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2016, Volume 145, Issue 12, p. 124115
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2001, Volume 114, Issue 23, pp. 10252 - 10264
The present work presents three second-order perturbative developments from a complete active space (CAS) zero-order wave function, which are strictly additive... 
SPACE | MOLLER-PLESSET | REFERENCE WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EFFECTIVE-HAMILTONIANS | SPECTRUM | FULL CONFIGURATION-INTERACTION | FIELD REFERENCE FUNCTION | CONNECTED-MOMENTS EXPANSION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 5, p. 054106
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2010, Volume 6, Issue 8, pp. 2325 - 2338
Efficient energy calculations and structure optimizations employing second-order Møller−Plesset perturbation theory (MP2) are presented. The application of the... 
Quantum Electronic Structure | AUXILIARY BASIS-SETS | DENSITY FITTING APPROXIMATIONS | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | CHEMISTRY, PHYSICAL | MOLLER-PLESSET CALCULATIONS | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | IDENTITY APPROXIMATION | MP2 ENERGY | ELECTRON CORRELATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2013, Volume 138, Issue 10, p. 104104
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2016, Volume 144, Issue 5, p. 054106
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically... 
DENSITY | MAXIMUM-ENTROPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY | CHEMISTRY, PHYSICAL | MOLLER-PLESSET THEORY | SIMULATIONS | FORMULATION | CHALLENGES | COUPLED-CLUSTER THEORY | ELECTRON CORRELATION
Journal Article