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Results: 1-25 | 26-35 |
Results: 26-35/35
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
Authors: Stanton, JF Gauss, J
Citation: Jf. Stanton et J. Gauss, A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods, J CHEM PHYS, 111(19), 1999, pp. 8785-8788
Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals
Authors: Saeh, JC Stanton, JF
Citation: Jc. Saeh et Jf. Stanton, Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals, J CHEM PHYS, 111(18), 1999, pp. 8275-8285
Rotational spectrum and theoretical structure of the carbene HC4N
Authors: McCarthy, MC Apponi, AJ Gordon, VD Gottlieb, CA Thaddeus, P Crawford, TD Stanton, JF
Citation: Mc. Mccarthy et al., Rotational spectrum and theoretical structure of the carbene HC4N, J CHEM PHYS, 111(15), 1999, pp. 6750-6754
Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
Authors: Breidung, J Thiel, W Gauss, J Stanton, JF
Citation: J. Breidung et al., Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O, J CHEM PHYS, 110(8), 1999, pp. 3687-3696
An estimation of the isomerization energy of acetylene
Authors: Stanton, JF Gauss, J
Citation: Jf. Stanton et J. Gauss, An estimation of the isomerization energy of acetylene, J CHEM PHYS, 110(3), 1999, pp. 1831-1832
Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment
Authors: Stanton, JF Gauss, J
Citation: Jf. Stanton et J. Gauss, Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment, J CHEM PHYS, 110(12), 1999, pp. 6079-6080
Frequency-dependent polarizabilities and first hyperpolarizabilities of COand H2O from coupled cluster calculations
Authors: Christiansen, O Gauss, J Stanton, JF
Citation: O. Christiansen et al., Frequency-dependent polarizabilities and first hyperpolarizabilities of COand H2O from coupled cluster calculations, CHEM P LETT, 305(1-2), 1999, pp. 147-155
Structure and energetics of isomers of the interstellar molecule C5H
Authors: Crawford, TD Stanton, JF Saeh, JC Schaefer, HF
Citation: Td. Crawford et al., Structure and energetics of isomers of the interstellar molecule C5H, J AM CHEM S, 121(9), 1999, pp. 1902-1911
Conformations of [10]annulene: More bad news for density functional theoryand second-order perturbation theory
Authors: King, RA Crawford, TD Stanton, JF Schaefer, HF
Citation: Ra. King et al., Conformations of [10]annulene: More bad news for density functional theoryand second-order perturbation theory, J AM CHEM S, 121(46), 1999, pp. 10788-10793
Analytic UHF-CCSD(T) second derivatives: implementation and application tothe calculation of the vibration-rotation interaction constants of NCO andNCS
Authors: Szalay, PG Gauss, J Stanton, JF
Citation: Pg. Szalay et al., Analytic UHF-CCSD(T) second derivatives: implementation and application tothe calculation of the vibration-rotation interaction constants of NCO andNCS, THEOR CH AC, 100(1-4), 1998, pp. 5-11
Risultati: 1-25 | 26-35 |