Subtle basis set effects on hydrogen bonded systems

By Tschumper Gregory S.   Kelty Matthew D.   Schaefer Henry F.  

Molecular Physics, Vol. 96, Iss. 4, 1999-02 ,pp. : 493-504

Taylor & Francis Ltd

Access to resources Recommend Favorite

Cation–&pgr; complexes between alkali metal cation and para -halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations

By Zierkiewicz W.   Michalska D.   Černý J.   Hobza P.  

Molecular Physics, Vol. 104, Iss. 13-14, 2006-07 ,pp. : 2317-2325

Taylor & Francis Ltd

Access to resources Recommend Favorite

Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?

By Armangué Lluís   Solà Miquel   Swart Marcel  

Molecular Physics, Vol. 111, Iss. 9-11, 2013-07 ,pp. : 1332-1344

Taylor & Francis Ltd

Access to resources Recommend Favorite

Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton

By Chong D.P.  

Molecular Physics, Vol. 103, Iss. 6-8, 2005-03 ,pp. : 749-761

Taylor & Francis Ltd

Access to resources Recommend Favorite

Core electron binding energies and Auger electron energies of solvated clusters

By Arbman Mats   Siegbahn Hans   Pettersson Lars   Siegbahn Per  

Molecular Physics, Vol. 54, Iss. 5, 1985-04 ,pp. : 1149-1160

Taylor & Francis Ltd

Access to resources Recommend Favorite