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Results: 1-9 |
Results: 9
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density
Authors: Lischka, H Shepard, R Pitzer, RM Shavitt, I Dallos, M Muller, T Szalay, PG Seth, M Kedziora, GS Yabushita, S Zhang, ZY
Citation: H. Lischka et al., High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density, PHYS CHEM P, 3(5), 2001, pp. 664-673
Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method (vol 2, pg 2067, 2000)
Authors: Szalay, PG Muller, T Lischka, H
Citation: Pg. Szalay et al., Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method (vol 2, pg 2067, 2000), PHYS CHEM P, 3(11), 2001, pp. 2190-2190
A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2
Authors: Muller, T Dallos, M Lischka, H Dubrovay, Z Szalay, PG
Citation: T. Muller et al., A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2, THEOR CH AC, 105(3), 2001, pp. 227-243
Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method
Authors: Szalay, PG Muller, T Lischka, H
Citation: Pg. Szalay et al., Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method, PHYS CHEM P, 2(10), 2000, pp. 2067-2073
Spin-restricted open-shell coupled-cluster theory for excited states
Authors: Szalay, PG Gauss, J
Citation: Pg. Szalay et J. Gauss, Spin-restricted open-shell coupled-cluster theory for excited states, J CHEM PHYS, 112(9), 2000, pp. 4027-4036
Rydberg-Klein-Rees potential function calculations for the ground (X2 Pi) and excited (B-2 Sigma(-)) states of the methylidyne (CH) radical
Authors: Nemes, L Szalay, PG
Citation: L. Nemes et Pg. Szalay, Rydberg-Klein-Rees potential function calculations for the ground (X2 Pi) and excited (B-2 Sigma(-)) states of the methylidyne (CH) radical, ACH-MODEL C, 136(1-2), 1999, pp. 205-214
Tunnelling lifetimes of the rovibronic levels in the B electronic state ofthe CH radical obtained from ab initio data
Authors: Szalay, PG Nemes, L
Citation: Pg. Szalay et L. Nemes, Tunnelling lifetimes of the rovibronic levels in the B electronic state ofthe CH radical obtained from ab initio data, MOLEC PHYS, 96(3), 1999, pp. 359-366
Photodissociation of HOBr. I. Ab initio potential energy surfaces for the three lowest electronic states and calculation of rotational-vibrational energy levels and wave functions
Authors: Fusti-Molnar, L Szalay, PG Balint-Kurti, GG
Citation: L. Fusti-molnar et al., Photodissociation of HOBr. I. Ab initio potential energy surfaces for the three lowest electronic states and calculation of rotational-vibrational energy levels and wave functions, J CHEM PHYS, 110(17), 1999, pp. 8448-8460
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: 1-9 |