The use of molecular dynamics simulations with ab initio SCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water

By Eggenberger Rolf   Gerber Stefan   Huber Hanspeter   Searles Debra   Welker Marc  

Molecular Physics, Vol. 80, Iss. 5, 1993-12 ,pp. : 1177-1182

Taylor & Francis Ltd

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Ab initio SCF and limited CI calculations on the d-d transitions in NiO

By Bagus P.S.   Wahlgren U.  

Molecular Physics, Vol. 33, Iss. 3, 1977-03 ,pp. : 641-650

Taylor & Francis Ltd

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Ab initio SCF and limited CI calculations of the d-d transitions in cobalt oxide

By Johansen Helge   Wahlgren Ulf  

Molecular Physics, Vol. 33, Iss. 3, 1977-03 ,pp. : 651-661

Taylor & Francis Ltd

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Ab initio study of the ground and excited states of hydrogen sulphide using SCF and CI calculations

By Guest M.F.   Rodwell W.R.  

Molecular Physics, Vol. 32, Iss. 4, 1976-10 ,pp. : 1075-1089

Taylor & Francis Ltd

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PROGRESS IN SCF-SW-XALPHA AB INITIO XANES CALCULATIONS FOR CHROMIUM HEXACARBONYL BASED ON GENERAL NON-MUFFIN-TIN POTENTIALS

By  

Le Journal de Physique Colloques, Vol. 47, Iss. C8, 1986-12 ,pp. : C8-597-C8-602

Edp Sciences

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