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resolution (36) 36
chemistry, physical (27) 27
physics, atomic, molecular & chemical (27) 27
auxiliary basis-sets (18) 18
basis-sets (17) 17
chemistry, multidisciplinary (15) 15
gaussian-basis sets (13) 13
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mp2 (5) 5
organic chemistry (5) 5
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identity (4) 4
inorganic, organic, physical and analytical chemistry (4) 4
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moller-plesset perturbation theory (3) 3
mp2 energy calculations (3) 3
perturbation-theory (3) 3
physical chemistry (3) 3
proteins (3) 3
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second-order moller-plesset perturbation theory (3) 3
second-order møller-plesset perturbation theory (3) 3
theoretical and computational chemistry (3) 3
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1st-order properties (2) 2
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Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2568 - 2575
Auxiliary basis functions for second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2) are developed for first‐,... 
RI‐MP2 | 6‐311G | 6‐31G | auxiliary basis set | Pople‐type basis set | Pople-type basis set | 6-311G | 6-31G | RI-MP2 | MOLECULAR-ORBITAL METHODS | PLESSET PERTURBATION-THEORY | COMPUTERS | RESOLUTION | MP2 ENERGY CALCULATIONS | RI-CC2 CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | FITTING BASIS-SETS | PARALLEL ALGORITHM | IDENTITY APPROXIMATION
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2012, Volume 3, Issue 3, pp. 375 - 379
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2018, Volume 701, pp. 7 - 14
[Display omitted] •Assessment of Coulomb and overlap metric and robust density fitting in RI-MP2.•Assessment of Coulomb and overlap metric in atomic batched... 
INTEGRALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | PLESSET PERTURBATION-THEORY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | GAUSSIAN-BASIS SETS | PROGRAM | Analysis | Algorithms
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2007, Volume 117, Issue 4, pp. 587 - 597
The introduction of the resolution-of-the-identity (RI) approximation for electron repulsion integrals in quantum chemical calculations requires in addition to... 
Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | ELEMENTS | ALUMINUM | ADJUSTED PSEUDOPOTENTIALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | ZETA VALENCE QUALITY | RESOLUTION | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | EFFICIENCY | GAUSSIAN-BASIS SETS | Nurses | Analysis
Journal Article
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 490, Issue 1, pp. 84 - 89
Dimer MP2 part in FMO-MP2/6-31G calculation for HIV-1 protease and lopinavir complex was significantly accelerated by CDAM integral approximation with... 
AUXILIARY BASIS-SETS | PERTURBATION-THEORY | PARALLEL COMPUTERS | RESOLUTION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | APPROXIMATE COMPUTATIONAL METHOD | COMBINATION | IDENTITY APPROXIMATION | RI-MP2
Journal Article
Molecular Physics: Special Issue: In Honour of Trygve Helgaker, ISSN 0026-8976, 07/2013, Volume 111, Issue 9-11, pp. 1190 - 1195
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 14, pp. 144119 - 144119-7
The basis set convergence of explicitly correlated double-hybrid density functional theory (DFT) is investigated using the B2GP-PLYP functional. As reference... 
IDENTITY | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | COMPUTATIONAL THERMOCHEMISTRY | MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | RI-MP2 | VALENCE
Journal Article