Results 151 to 160 of about 3,441,413 (166)

Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

Journal of Chemical Theory and Computation, 2014
Frank Jensen
exaly  

The ANO-R Basis Set

Journal of Chemical Theory and Computation, 2020
Valera Veryazov, Patrick Zobel, Per‐Olof Widmark   +2 more
exaly  

Basis Set Exchange:  A Community Database for Computational Sciences

Journal of Chemical Information and Modeling, 2007
Theresa Windus
exaly  

Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements

Journal of Physical Chemistry A, 2001
Thomas Gilbert, Catherine E Check, Lee S Sunderlin   +2 more
exaly  

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Journal of Chemical Theory and Computation, 2009
Donald G Truhlar, Jingjing Zheng, Hannah R Leverentz   +2 more
exaly  

6-31G* basis set for third-row atoms

Journal of Computational Chemistry, 2001
Mark Ratner, Vitaly Rassolov
exaly  

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Journal of Chemical Theory and Computation, 2011
Donald G Truhlar, Ewa Papajak
exaly  

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Journal of Chemical Theory and Computation, 2011
Xuefei Xu, Donald G Truhlar, Jingjing Zheng   +2 more
exaly  

Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

Journal of Chemical Theory and Computation, 2014
Evert Jan Baerends
exaly  

New Medium-Size Basis Sets To Evaluate the Dispersion Interaction of Hydrocarbon Molecules

Journal of Physical Chemistry A, 1998
Seiji Tsuzuki, Tadafumi Uchimaru, Masuhiro Mikami   +2 more
exaly