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A method for population and bonding analyses in calculations with extended basis sets
British Library Online Contents | 1997| -
An integral direct, distributed-data, parallel MP2 algorithm
British Library Online Contents | 1997| -
Theoretica chimica acta : a journal for structure, dynamics and radiation
TIBKAT | 1.1962/63 - 95.1997,5/6(Apr.) -
Perturbative calculation of intermolecular interactions in orthogonalized or biorthogonal basis sets
British Library Online Contents | 1996| -
Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field
British Library Online Contents | 1996| -
Complete to second-order ab initio level calculations of electronic g-tensors
British Library Online Contents | 1996| -
Relativistic Gaussian basis sets for radon through plutonium
British Library Online Contents | 1995| -
Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function
British Library Online Contents | 1995| -
Theoretical study of the first transition row oxides and sulfides
British Library Online Contents | 1995| -
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. IV. Medium size basis sets for the atoms H-Kr
British Library Online Contents | 1995| -
Extension of the local-spin-density exchange-correlation approximation to multiplet states
British Library Online Contents | 1995| -
Density functional calculations of the structures and bond energies of Cr(CO)~6 and (eta^6-C~6H~6)Cr(CO)~2(CX) (X=O, S) complexes
British Library Conference Proceedings | 1995| -
A vibrational CASSCF study of stretch-bend interactions and their influence on infrared intensities in the water molecule
British Library Online Contents | 1995| -
The molecular and electronic structure of dibenzo[g,p]chrysene: A twisted case
British Library Online Contents | 1994| -
An analysis of VB structures in MO wave functions I. The ground state of some conjugated hydrocarbons
British Library Online Contents | 1994| -
Simultaneous presence of two charges or two spins in a linear polyene. Multi-electron populations in octatetraene from a PPP+(quasi-total) C.I. wave function
British Library Online Contents | 1994| -
Dilatation transformation and sum rules for general potentials including self-consistent field potentials
British Library Online Contents | 1994| -
An analytical expression for interatomic surfaces in the theory of atoms in molecules
British Library Online Contents | 1994|
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