Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

Daisuke Yokogawa; Hirofumi Sato; Sergey Gusarov

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Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

机译：基于分子间扰动理论的交换排斥能量加性各向同性位势的发展

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We have developed an additive spherical site potential for exchange-repulsion energy by applying the local density approximation in Hilbert space, the local-site approximation, and the s-type auxiliary basis set to the equation derived from intermolecular perturbation theory. The method efficiently addresses the decomposition of molecular interactions derived from quantum chemistry into additive spherical site potentials, required as force field input in a statistical-mechanical, reference interaction site model (RISM and 3D-RISM), molecular theory of solvation. The present method reproduces the exchange-repulsion energy between simple molecules obtained from quantum chemical calculations.

机译：我们已经通过应用希尔伯特空间中的局部密度近似，局部位置近似和s型辅助基础（为分子间微扰理论推导的方程式设置），为交换排斥能量开发了加性球状位势。该方法有效地解决了从量子化学衍生的分子相互作用分解为加成球形位点电势的问题，这是在力学，参考相互作用位点模型（RISM和3D-RISM），溶剂化分子理论中作为力场输入所必需的。本方法再现了从量子化学计算获得的简单分子之间的交换排斥能。

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《Canadian Journal of Chemistry》 |2009年第12期|共6页
作者
Daisuke Yokogawa; Hirofumi Sato; Sergey Gusarov;
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正文语种 eng
中图分类化学;
关键词
exchange-repulsive potential; intermolecular perturbation theory; quantum chemical calculation; force field; reference interaction site model .;

机译：交换排斥势;分子间扰动理论;量子化学计算;力场;参考相互作用位点模型;

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1. Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory [J] . Daisuke Yokogawa, Hirofumi Sato, Sergey Gusarov Canadian Journal of Chemistry . 2009,第12期

机译：基于分子间扰动理论的交换排斥能量加性各向同性位势的发展
2. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations [J] . Alston J.Misquitta, Rafat Podeszwa, Bogumil Jeziorski, The Journal of Chemical Physics . 2005,第21期

机译：基于随时间变化的密度泛函计算的具有分散能量的对称扰动理论的分子间电势
3. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations [J] . Misquitta AJ, Podeszwa R, Jeziorski B, The Journal of Chemical Physics . 2005,第21期

机译：基于随时间变化的密度泛函计算的具有分散能量的对称扰动理论的分子间电势
4. Multi-state potential energy profiles of photochemical reaction of diarylethene derivatives: Multireference perturbation theory based analysis [C] . Shotaro Hiraishi, Naoto Inai, Hikaru Sotome 日本化学会春季年会講演予稿集 . 2018

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5. A Second-Order Moller-Plesset Perturbation Theory Energy Decomposition Analysis for Intermolecular Interactions: Design, Implementation, and Application. [D] . Thirman, Jonathan E. 2017

机译：分子间相互作用的二阶Moller-Plesset微扰理论能量分解分析：设计，实现和应用。
6. Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approaches [O] . E. Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, -1

机译：使用基于单步自由能摄动和通过配体竞争饱和方法进行位点识别的预先计算的集成估计结合的相对自由能
7. Symmetry-adapted perturbation theory calculation of the He-HF intermolecular potential energy surfaces [O] . Moszynski R., Wormer P.E.S., Jeziorski B., 1994

机译：He-HF分子间势能面的对称自适应扰动理论计算
8. Machine Learning Intermolecular Potentials for 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry-Adapted Perturbation Theory. [R] . Taylor, D. E. 2018

机译：利用对称适应微扰理论研究1,3,5-三氨基-2,4,6-三硝基苯（TaTB）的分子间电位。

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

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