The MP2-F12 method in the TURBOMOLE program package

Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF) 2 PF 6 crystal

(2010) Gerrit-Jan Linker et al.   CHEMICAL PHYSICS LETTERS

Interference-corrected explicitly-correlated second-order perturbation theory

(2010) Konstantinos D. Vogiatzis et al.   CHEMICAL PHYSICS LETTERS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Large-amplitude vibrations of an N–H⋯π hydrogen bonded cis-amide–benzene complex

(2010) Chantal Pfaffen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg

(2010) J. Grant Hill et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

(2010) Wim Klopper et al.   THEORETICAL CHEMISTRY ACCOUNTS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

(2009) Asbjörn M. Burow et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments

(2009) Thomas Jung et al.   Journal of Chemical Theory and Computation

Strong N−H···π Hydrogen Bonding in Amide−Benzene Interactions

(2009) Philipp Ottiger et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n-Propanol: A Combined Experimental and Quantum Chemical Study

(2009) Juhyon J. Lee et al.   Journal of Physical Chemistry C

Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

(2009) Florian A. Bischoff et al.   MOLECULAR PHYSICS

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

(2008) Wim Klopper et al.   CHEMICAL PHYSICS

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

(2008) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

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

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions

(2008) Rafał A. Bachorz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements

(2008) Florian A. Bischoff et al.   THEORETICAL CHEMISTRY ACCOUNTS