Performance of multiplicity-based energy correctors for molecules containing second-row elements

被引:6
作者
Agapito, LA
Maffei, MG
Salazar, PF
Seminario, JM [1 ]
机构
[1] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA
[2] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA
关键词
D O I
10.1021/jp057235n
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
We introduce a posteriori multiplicity-based corrections to ab initio energies in order to reproduce experimental atomization energies. This simple approach, as compared to the alternative ones to improve density functionals and standard correlated methods, requires less Computational resources than higher levels of theory. We extend our approach to include molecules containing second-row elements. Molecules are taken from the Gaussian sets for which experimental values are known with errors of less than 1 kcal/mol. We postulate that inexpensive multiplicity-based corrections can account for effects that are not accounted because of the low level of theory of the method or because of the small basis used for the calculations.
引用
收藏
页码:4260 / 4265
页数:6
相关论文
共 43 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .2. THE EFFECT OF THE PERDEW-WANG GENERALIZED-GRADIENT CORRELATION CORRECTION [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (12) :9173-9177
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[3]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[4]  
BECKE AD, 1989, INT J QUANTUM CHEM, P599
[5]   A new parametrization of exchange-correlation generalized gradient approximation functionals [J].
Boese, AD ;
Handy, NC .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (13) :5497-5503
[6]   New generalized gradient approximation functionals [J].
Boese, AD ;
Doltsinis, NL ;
Handy, NC ;
Sprik, M .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (04) :1670-1678
[7]   A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods [J].
Cioslowski, J ;
Schimeczek, M ;
Liu, G ;
Stoyanov, V .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) :9377-9389
[8]   Gaussian-3 (G3) theory for molecules containing first and second-row atoms [J].
Curtiss, LA ;
Raghavachari, K ;
Redfern, PC ;
Rassolov, V ;
Pople, JA .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) :7764-7776
[9]   Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation [J].
Curtiss, LA ;
Raghavachari, K ;
Redfern, PC ;
Pople, JA .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (03) :1063-1079
[10]   Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies [J].
Curtiss, LA ;
Redfern, PC ;
Raghavachari, K .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (12)