Results 191 to 200 of about 23,057 (226)
Journal of Computational Chemistry, 2010 AbstractMany Divide‐and‐Conquer based approaches are being developed to overcome the high scaling problem of the ab initio methods. In this work, one such method, Molecular Tailoring Approach (MTA) has been interfaced with recently developed efficient Møller‐Plesset second order perturbation theory (MP2) codes viz.
Michio Katouda +2 more
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DIESEL‐MP2: A new program to perform large‐scale multireference‐MP2 computations
Journal of Computational Chemistry, 2006AbstractThis article presents a new MR‐MP2 code (Multi‐Reference Møller–Plesset 2nd order) suitable for the computation MR‐MP2 energies of extended systems with strong near degeneracy effects (e.g., open shell systems). It is based on the DIESEL program package developed by Hanrath and Engels.
Patrick Musch, Bernd Engels
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The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)
Journal of Computational Chemistry, 2016We report porting of the Divide‐Expand‐Consolidate Resolution of the Identity second‐order Møller–Plesset perturbation (DEC‐RI‐MP2) method to the graphic processing units (GPUs) using OpenACC compiler directives. It is shown that the OpenACC compiler directives implementation efficiently accelerates the rate‐determining step of the DEC‐RI‐MP2 method ...
Dmytro Bykov, Thomas Kjærgaard
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Chemical Physics Letters, 1995
Abstract A comparison of several methods for calculating gas-phase acidities is reported. Methods examined include density functional theory with the B-LYP, B-P86, B3-LYP and B3-P86 non-local functionals, second-order [MP2] and fourth-order [MP4] Moller-Plesset and fourth-order Feenberg [F4] theories, quadratic configuration interaction (QCISD(T ...
Brian J. Smith, Leo Radom
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Abstract A comparison of several methods for calculating gas-phase acidities is reported. Methods examined include density functional theory with the B-LYP, B-P86, B3-LYP and B3-P86 non-local functionals, second-order [MP2] and fourth-order [MP4] Moller-Plesset and fourth-order Feenberg [F4] theories, quadratic configuration interaction (QCISD(T ...
Brian J. Smith, Leo Radom
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Heats of formation from G2, G2(MP2), and G2(MP2,SVP) total energies
The Journal of Physical Chemistry, 1996The translation of G2, G2(MP2), and G2(MP2,SVP) total energies to heats of formation via atomization and formation reaction procedures is evaluated. While both approaches give similar results, the former is shown to perform somewhat better, especially for organic molecules.
Nicolaïdes, Andrew N. +7 more
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The Journal of Chemical Physics, 2021
Force fields for seven small solute molecules, ethanol, 2-methyl-1-propanol, 2-butanol, cyclohexene, tetrahydropyran, 1,4-dioxane, and 1,4-butanediol, in dilute aqueous solutions were created with the adaptive force matching (AFM) method using MP2 or local MP2 as reference. The force fields provide a way to predict the hydration free energies (HFEs) of
Dong Zheng, Ying Yuan, Feng Wang
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Force fields for seven small solute molecules, ethanol, 2-methyl-1-propanol, 2-butanol, cyclohexene, tetrahydropyran, 1,4-dioxane, and 1,4-butanediol, in dilute aqueous solutions were created with the adaptive force matching (AFM) method using MP2 or local MP2 as reference. The force fields provide a way to predict the hydration free energies (HFEs) of
Dong Zheng, Ying Yuan, Feng Wang
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Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2
Chemical Physics Letters, 2018Abstract The resolution-of-the-identity approximation (RI) is a standard tool to accelerate the evaluation of two electron repulsion integrals. However introducing further approximations on top of for example RI-MP2, makes it important to check again the made choices. Usually the so called Coulomb metric is used.
Gunnar Schmitz, Ove Christiansen
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The Journal of Chemical Physics, 2016
We show analytically and numerically that the performance of second order Møller-Plesset (MP) perturbation theory (PT), coupled-cluster (CC) theory, and other perturbation theory approaches can be rationalized by analyzing the wavefunctions of these methods.
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We show analytically and numerically that the performance of second order Møller-Plesset (MP) perturbation theory (PT), coupled-cluster (CC) theory, and other perturbation theory approaches can be rationalized by analyzing the wavefunctions of these methods.
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Chemical Physics Letters, 1990
Abstract We present a direct method for evaluating the gradient of the second-order Moller-Plesset (MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals (ERIs), double substitution amplitudes or the two-particle density matrix.
Michael J. Frisch +2 more
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Abstract We present a direct method for evaluating the gradient of the second-order Moller-Plesset (MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals (ERIs), double substitution amplitudes or the two-particle density matrix.
Michael J. Frisch +2 more
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MP2, DFT and ab initio calculations on thioxanthone
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011Density functional theory (DFT), HF and MP2 calculations have been carried out to investigate thioxanthone molecule using the standard 6-31+G(d,p) basis set. The results of MP2 calculations show a butterfly structure for thioxanthone. The calculated results show that the predicted geometry can well reproduce the structural parameters.
Alireza Salimi, Beni +3 more
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