Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties

By Machado S. F.   Camiletti G. G.   Neto A. Canal   Jorge F. E.   Jorge Raquel  

Molecular Physics, Vol. 107, Iss. 16, 2009-01 ,pp. : 1713-1727

Taylor & Francis Ltd

Access to resources Recommend Favorite

Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the (He)2 dimer, CCSD(T) and CCSDT calculations on the (Ne)2 dimer, and CCSD(T) all-electron and pseudopotential calculations on the dimers from (Ne)2 through (Xe)2

By Burda J. V.   Zahradnik R.   Hobza P.   Urban M.  

Molecular Physics, Vol. 89, Iss. 2, 1996-10 ,pp. : 425-432

Taylor & Francis Ltd

Access to resources Recommend Favorite

Molecular structure and IR spectra of bromomethanes by DFT and post-Hartree-Fock MP2 and CCSD(T) calculations

By Venkatraman Ramaiyer   Kwiatkowski Jozef S.   Bakalarski Grzegorz   Leszczynski Jerzy  

Molecular Physics, Vol. 98, Iss. 6, 2000-03 ,pp. : 371-386

Taylor & Francis Ltd

Access to resources Recommend Favorite

Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes

By Anacker Tony   Friedrich Joachim  

Molecular Physics, Vol. 111, Iss. 9-11, 2013-07 ,pp. : 1161-1172

Taylor & Francis Ltd

Access to resources Recommend Favorite

Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions

By Barbieri P. L.   Fantin P. A.   Jorge F. E.  

Molecular Physics, Vol. 104, Iss. 18, 2006-09 ,pp. : 2945-2954

Taylor & Francis Ltd

Access to resources Recommend Favorite