Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Correlation consistent basis sets for lanthanides: The atoms La–Lu

(2016) Qing Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar

(2015) Stella Kritikou et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

(2015) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density fitting for three-electron integrals in explicitly correlated electronic structure theory

(2014) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

(2014) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster frozen-density embedding using resolution of the identity methods

(2014) Sebastian Höfener   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Gaussian basis sets for molecular applications

(2012) J. Grant Hill   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides

(2012) Rebekka Gulde et al.   Journal of Chemical Theory and Computation

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

(2008) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS