Appraisal of dispersion damping functions for the effective fragment potential method

被引：1

作者：

Carter-Fenk, Kevin ^{[1
,2
]}

Herbert, John M. ^{[1
]}

机构：

[1] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA

[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

MOLECULAR PHYSICS | 2023年 / 121卷 / 9-10期

关键词：

INTERMOLECULAR INTERACTIONS; NONCOVALENT INTERACTIONS; INTERACTION ENERGIES; PERTURBATION-THEORY; 1ST PRINCIPLES; ACCURATE; FORCES; SYSTEMS; MODEL; SAPT;

D O I：

10.1080/00268976.2022.2055504

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effective fragment potential (EFP) is a polarizable force field whose physically-motivated functional form is parameterized in an automated way from ab initio calculations, and whose dispersion potential has been suggested as a correction for Hartree-Fock or density functional theory calculations. However, the parameter-free dispersion damping potentials that are currently used in EFP do not follow from a rigorous derivation and do not satisfy simple limits for the dispersion energy. We introduce several new damping expressions that correct these deficiencies, then evaluate their performance alongside existing damping functions using a new database of ionic liquid constituents. This data set, which we call IL195x8, consists of complete-basis coupled-cluster interaction energies for 195 ion pairs at each of 8 different intermolecular separations. Ultimately, we recommend a new parameter-free dispersion damping function as a replacement for the one that is currently used in EFP.

引用

页数：9

共 50 条

[21] DFT based effective fragment potential method.
Adamovic, I
Gordon, MS
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U474 - U475
[22] Detangling Solvatochromic Effects by the Effective Fragment Potential Method
Slipchenko, Lyudmila V.
JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (03): : 656 - 669
[23] Inclusion of dispersion effect in the MP2 based effective fragment potential method (EFP1).
Song, J
Gordon, MS
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U256 - U256
[24] Treatment of dispersion energy in the general effective fragment potential (EFP2) method-dynamic polarizabilty.
Adamovic, I
Gordon, MS
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U263 - U263
[25] Condensed-phase chemistry with the Effective Fragment Potential method
Slipchenko, Lyudmila V.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
[26] Full embedding QM/MM with the effective fragment potential method
Slipchenko, Lyudmila
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
[27] Fast fragments: The development of a parallel effective fragment potential method
Netzloff, HM
Gordon, MS
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (15) : 1926 - 1935
[28] Effective fragment potential method: New models, new tools
Slipchenko, Lyudmila
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
[29] Density functional theory based effective fragment potential method
Adamovic, I
Freitag, MA
Gordon, MS
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (15): : 6725 - 6732
[30] Condensed-phase chemistry with the Effective Fragment Potential method
Slipchenko, Lyudmila
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250

← 1 2 3 4 5 →