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Journal of Computational Chemistry, ISSN 0192-8651, 03/2018, Volume 39, Issue 7, pp. 351 - 360
Efficient implementations of analytic gradients for the orbital‐optimized MP3 and MP2.5 and their standard versions with the density‐fitting approximation,... 
analytic gradients | MP3 | density‐fitting | MP2.5 | density-fitting | CORRELATED MOLECULAR CALCULATIONS | EXTENDED KOOPMANS THEOREM | PLESSET PERTURBATION-THEORY | RESOLUTION | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | SPIN-COMPONENT | COUPLED-CLUSTER DOUBLES | NONCOVALENT INTERACTION ENERGIES | DERIVATIVES | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 21, p. 214101
We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller–Plesset perturbation theory... 
CUSP | TERMS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | INCLUSION | BASIS-SETS | FORMULATION | ANALYTICAL NUCLEAR GRADIENTS | MOLECULAR-PROPERTIES | ACCURACY | Angles (geometry) | Perturbation theory | Energy gradient | Mathematical analysis | Correlation analysis | Integrals | Wave functions | Derivatives | Computing time | Density
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 11, p. 114104
We present an implementation of analytical energy gradients for the explicitly correlated coupled cluster singles and doubles method with perturbative triples... 
LINEAR-R CORRECTIONS | MOLECULAR CALCULATIONS | NUMERICAL QUADRATURES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | RESPONSE THEORY | 1ST-ROW ATOMS | PLESSET MP2-R12 CALCULATIONS | GAUSSIAN-BASIS SETS | ANALYTICAL NUCLEAR GRADIENTS | EXCITED-STATES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2014, Volume 10, Issue 5, pp. 1968 - 1979
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range... 
CHEMISTRY, PHYSICAL | DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MOLECULES | Physics - Chemical Physics | or physical chemistry | Chemical Physics | Chemical Sciences | Physics | Theoretical and
Journal Article
Journal of Electroanalytical Chemistry, ISSN 1572-6657, 05/2018, Volume 817, pp. 134 - 140
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2017, Volume 38, Issue 8, pp. 489 - 507
A massively parallel algorithm of the analytical energy gradient calculations based the resolution of identity Møller–Plesset perturbation (RI‐MP2) method from... 
RI‐MP2 | geometry optimization | massively parallel algorithm | NTChem | K computer | analytical energy gradient | RI-MP2 | QUANTUM-CHEMISTRY CALCULATIONS | APPROXIMATION | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | CONDENSED-PHASE | INTEGRALS | BASIS-SETS | EFFICIENT | DERIVATIVES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 15, pp. 154101 - 154101-8
A fully atomic orbital (AO)-based reformulation of second-order Møller-Plesset perturbation theory (MP2) energy gradients is introduced, which provides the... 
CONFIGURATION-INTERACTION THEORY | DENSITY-MATRIX | MOLECULAR-SYSTEMS | ANALYTIC EVALUATION | 2ND DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CORRELATED WAVE-FUNCTIONS | TRIPLE EXCITATIONS | ANALYTICAL DIFFERENTIATION | MP2 ENERGY
Journal Article