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Results: 68

Sílvia Simon, Miquel Duran
Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties
Journal of Molecular Structure: THEOCHEM, 1998, 455, 165-173
DOI: 10.1016/S0166-1280(98)00114-6
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés, Bernard Kirtman
Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6
The Journal of Chemical Physics, 1998, 108, 4123-4130
DOI: 10.1063/1.475810
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
Chemical Physics, 1997, 217, 29-42
DOI: 10.1016/S0301-0104(97)00031-1
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

J.J. Dannenberg, Sílvia Simon, Miquel Duran
Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer
J. Phys. Chem. A, 1997, 101, 1549-1554
DOI: 10.1021/jp962434f
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding

Josep M. Luis, Miquel Duran, José L. Andrés
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
The Journal of Chemical Physics, 1997, 107, 1501-1512
DOI: 10.1063/1.474503
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Simon, Miquel Duran
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
The Journal of Chemical Physics, 1997, 107, 1529-1535
DOI: 10.1063/1.474505
OpenAccess: –
Keywords: Ab initio theory, Method development, Molecular similarity

Sílvia Simon, Miquel Duran, J.J. Dannenberg
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
The Journal of Chemical Physics, 1996, 105, 11024-11031
DOI: 10.1063/1.472902
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Method development

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy
The Journal of Chemical Physics, 1995, 102, 7573-7583
DOI: 10.1063/1.469089
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties