Zobrazeno 1 - 10 of 216 pro vyhledávání: '"Peter Pulay"'
1
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Autor: Zsuzsanna Tóth, Peter Pulay
Publikováno v: J Chem Theory Comput
Several methods of constructing the active orbital space for multiconfigurational wave functions are compared on typical moderately strongly or strongly correlated ground-state molecules. The relative merits of these methods and problems inherent in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09f5a197c63ee66698667c16d58379f4
https://doi.org/10.1021/acs.jctc.0c00123
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2
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems
Autor: Peter Pulay, Enhua Xu, Qingchun Wang, Jingxiang Zou, Shuhua Li
Publikováno v: J Chem Theory Comput
We propose an efficient general strategy for generating initial orbitals for generalized valence bond (GVB) calculations which makes routine black-box GVB calculations on large systems feasible. Two schemes are proposed, depending on whether the rest
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b031833d6ea7e7d482d4a3faa4084d0b
https://doi.org/10.1021/acs.jctc.8b00854
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3
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
Autor: Wei Li, Zhigang Ni, Dandan Yuan, Shuhua Li, Yunzhi Li, Peter Pulay
Publikováno v: Journal of Chemical Theory and Computation. 13:2696-2704
The generalized energy-based fragmentation (GEBF) method has been applied to investigate relative energies of large water clusters (H2O)n (n = 32, 64) with the coupled-cluster singles and doubles with noniterative triple excitations (CCSD(T)) and sec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37890c925e92d441c5a8b19ef3141081
https://doi.org/10.1021/acs.jctc.7b00284
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4
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory
Autor: Krzysztof Wolinski, Peter Pulay, Zhigang Ni
Publikováno v: The Journal of Physical Chemistry A. 121:348-356
Second derivatives of the molecular energy with respect to the nuclear coordinates (the nuclear Hessian or force constant matrix) are important for predicting infrared and Raman spectra, for calculating thermodynamic properties, for characterizing st
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7101b239cab86169886111944fca4f27
https://doi.org/10.1021/acs.jpca.6b10959
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5
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems
Autor: Peter Pulay, Zhigang Ni, Shuhua Li, Wei Li, Yuqi Wang
Publikováno v: J Chem Theory Comput
An efficient analytical energy gradient algorithm for the cluster-in-molecule (CIM) second order Møller–Plesset perturbation theory (MP2) method is presented. In our algorithm, the gradient contributions from the nonseparable term of the two-body
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cedd18d7eec1e58412a5db74dc8d028
https://pubmed.ncbi.nlm.nih.gov/31091102
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6
The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment
Autor: Wojciech Gac, Krzysztof Wolinski, Peter Pulay, Piotr Borowski
Publikováno v: New Journal of Chemistry. 40:7663-7670
Continuum solvation models become unreliable when the dissolved molecule has specific interactions with the solvent. The present work focuses on comparison between a representative continuum solvation model, the conductor-like screening model (COSMO)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c33fa73568fa9f9bb213cb15d53ee324
https://doi.org/10.1039/c6nj01198e
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8
What Is the Price of Open-Source Software?
Autor: Filipp Furche, Martin Head-Gordon, Roland Lindh, Peter Pulay, Peter J. Knowles, Chris-Kriton Skylaris, Anna I. Krylov, John M. Herbert, Frederick R. Manby, Hans-Joachim Werner
Publikováno v: The journal of physical chemistry letters, vol 6, iss 14
Krylov, AI; Herbert, JM; Furche, F; Head-Gordon, M; Knowles, PJ; Lindh, R; et al.(2015). What is the price of open-source software?. Journal of Physical Chemistry Letters, 6(14), 2751-2754. doi: 10.1021/acs.jpclett.5b01258. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/4572q9gs
Author(s): Krylov, Anna I; Herbert, John M; Furche, Filipp; Head-Gordon, Martin; Knowles, Peter J; Lindh, Roland; Manby, Frederick R; Pulay, Peter; Skylaris, Chris-Kriton; Werner, Hans-Joachim
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e40b853824cb4f0ba95492f62555e59
https://doi.org/10.1021/acs.jpclett.5b01258
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9
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory
Autor: Peter Pulay
Publikováno v: WIREs Computational Molecular Science. 4:169-181
Analytical calculation of energy derivatives with respect to nuclear coordinates revolutionized applied molecular quantum mechanics by allowing the routine calculation of molecular structures and related properties. The cost of calculating first deri
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https://doi.org/10.1002/wcms.1171
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10
A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene
Autor: Peter Pulay, Tomasz Janowski
Publikováno v: Journal of the American Chemical Society. 134:17520-17525
The stacking interaction between π systems is a well-recognized structural motif, but stacking between σ systems was long considered of secondary importance. A recent paper points out that σ stacking can reach the energy of chemical bonds and conc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44e00e8755eb27780840dfd47198aecc
https://doi.org/10.1021/ja303676q
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