Unrestricted Hartree-Fock spin density calculations on sulphur-containing radicals: Role of d -orbitals in the &pgr;-electron treatment

By Nanda D.N.   Narasimhan P.T.  

Molecular Physics, Vol. 24, Iss. 6, 1972-12 ,pp. : 1341-1352

Taylor & Francis Ltd

Access to resources Recommend Favorite

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions

By  

New Journal of Physics, Vol. 14, Iss. 5, 2012-05 ,pp. : 298-353

IOP Publishing

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

Development of an improved Stillinger-Weber potential for tetrahedral carbon using ab initio (Hartree-Fock and MP2) methods

By Barnard A. S.   Russo S. P.  

Molecular Physics, Vol. 100, Iss. 10, 2002-05 ,pp. : 1517-1525

Taylor & Francis Ltd

Access to resources Recommend Favorite

Extended Hartree–Fock (EHF) theory of chemical reactions VI: hybrid DFT and post-Hartree–Fock approaches for concerted and non-concerted transition structures of the Diels–Alder reaction

By Isobe H.   Takano Y.   Kitagawa Y.   Kawakami T.   Yamanaka S.   Yamaguchi K.   Houk K. N.  

Molecular Physics, Vol. 100, Iss. 6, 2002-03 ,pp. : 717-727

Taylor & Francis Ltd

Access to resources Recommend Favorite