Quantitative quantum chemistry

Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis

(2008) Werner Kutzelnigg et al.   CHEMICAL PHYSICS

Accurate ab initio computation of thermochemical data for C3Hx species

(2008) Jorge Aguilera-Iparraguirre et al.   CHEMICAL PHYSICS

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

(2008) David P. Tew et al.   CHEMICAL PHYSICS LETTERS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

(2008) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga−Kr) Molecules

(2008) Nathan J. DeYonker et al.   Journal of Chemical Theory and Computation

Assessment of Multicoefficient Correlation Methods, Second-Order Møller−Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n(n= 1−5) and OH-(H2O)n(n= 1−4)

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Second-order Møller–Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory

(2008) Pål Dahle et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms

(2008) Werner Kutzelnigg   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene†

(2007) Minh Tho Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

(2007) Edward F. Valeev   PHYSICAL CHEMISTRY CHEMICAL PHYSICS