All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes

(2017) Simone Calvello et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spin–Orbit Coupling Effects on Low-lying Electronic States of PtCN/PtNC and PdCN/PdNC

(2016) Yuriko Ono et al.   CHEMISTRY LETTERS

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

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

Low valency in lanthanides: A theoretical study of NdF and LuF

(2014) George Schoendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms

(2013) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)

(2012) Masahiro Sekiya et al.   THEORETICAL CHEMISTRY ACCOUNTS

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

(2012) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

(2008) Hiroshi Tatewaki et al.   JOURNAL OF CHEMICAL PHYSICS

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A