Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

(2017) Patrik Pollak et al.   Journal of Chemical Theory and Computation

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

(2017) Yury Minenkov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Online complete basis set limit extrapolation calculator

(2017) Vladislav Vasilyev   Computational and Theoretical Chemistry

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

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

Perspective: Stimulated Raman adiabatic passage: The status after 25 years

(2015) Klaas Bergmann et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

(2014) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Laser cooling and slowing of CaF molecules

(2014) V. Zhelyazkova et al.   PHYSICAL REVIEW A

Creation of UltracoldRb87Cs133Molecules in the Rovibrational Ground State

(2014) Peter K. Molony et al.   PHYSICAL REVIEW LETTERS

Simplest Molecules as Candidates for Precise Optical Clocks

(2014) S. Schiller et al.   PHYSICAL REVIEW LETTERS

The alkaline earth dimer cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled cluster and full configuration interaction studies†

(2013) Huidong Li et al.   MOLECULAR PHYSICS

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements

(2013) David H. Bross et al.   THEORETICAL CHEMISTRY ACCOUNTS

Gaussian basis sets for molecular applications

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

Fourier transform emission spectroscopy of the E2Π–X2Σ+ transition of BaH

(2012) R.S. Ram et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Atomic orbital basis sets

(2012) Frank Jensen   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

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

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements†

(2009) Kenneth G. Dyall   JOURNAL OF PHYSICAL CHEMISTRY A

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

Cold controlled chemistry

(2008) R. V. Krems   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Core-valence correlating basis sets for alkali and alkaline earth metal atoms

(2008) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS