The CCSD(T) complete basis set limit for Ne revisited

被引：37

作者：

Barnes, Ericka C. ^{[1
]}

Petersson, George A. ^{[1
]}

Feller, David ^{[2
]}

Peterson, Kirk A. ^{[2
]}

机构：

[1] Wesleyan Univ, Hall Atwater Labs Chem, Middletown, CT 06459 USA

[2] Washington State Univ, Dept Chem, Pullman, WA 99164 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 19期

基金：

美国国家科学基金会;

关键词：

coupled cluster calculations; HF calculations; neon; perturbation theory; SCF calculations;

D O I：

10.1063/1.3013140

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：

Recent estimates of the CCSD(T)(FC) limit for the neon atom (-128.8690 +/- 0.001 and -128.8687 +/- 0.0005 hartree) are refined. Re-examination of the basis set convergence of the separate self-consistent field, MP2-alpha beta, MP2-alpha alpha, CCSD-MP2, and (T) components of the valence CCSD(T) energy gives a complete basis set limit of -128.869 236 +/- 0.000 02 hartree. This can now be used as an improved benchmark to calibrate more approximate calculations.

引用

页数：6

共 38 条

[1] ANGELI C, 2005, DALTON 2 0
[2] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM
BARTLETT, RJ
PURVIS, GD
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) : 561 - 581
[3] CATLETT C, 2007, ADV PARALLEL COMPUTI
[4] Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
de Jong, WA
Harrison, RJ
Dixon, DA
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (01) : 48 - 53
[5] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) : 1007 - 1023
[6] *EPAPS, EJCPSA6129002843 EPA
[7] Sources of error in electronic structure calculations on small chemical systems
Feller, D
Peterson, KA
Crawford, TD
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (05)
[8] Fischer C. F., 1986, COMPUT PHYS REP, V3, P274
[9] New benchmarks for the second-order correlation energies of Ne and Ar through the finite element MP2 method
Flores, Jesus R.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2008, 108 (12) : 2172 - 2177
[10] HIGH-PRECISION ATOMIC COMPUTATIONS FROM FINITE-ELEMENT TECHNIQUES - 2ND-ORDER CORRELATION ENERGIES OF RARE-GAS ATOMS
FLORES, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5642 - 5647

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