Introduction of n -electron valence states for multireference perturbation theory C Angeli, R Cimiraglia, S Evangelisti, T Leininger, JP Malrieu
The Journal of Chemical Physics 114 (23), 10252-10264, 2001
1847 2001 The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
1465 2014 n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variantsC Angeli, R Cimiraglia, JP Malrieu
The Journal of chemical physics 117 (20), 9138-9153, 2002
1162 2002 N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant C Angeli, R Cimiraglia, JP Malrieu
Chemical physics letters 350 (3-4), 297-305, 2001
891 2001 A quasidegenerate formulation of the second order C Angeli, S Borini, M Cestari, R Cimiraglia
The Journal of chemical physics 121 (9), 4043-4049, 2004
369 2004 New perspectives in multireference perturbation theory: the n -electron valence state approach C Angeli, M Pastore, R Cimiraglia
Theoretical Chemistry Accounts 117, 743-754, 2007
304 2007 Место установки программы:/opt/lib/dalton/Книги и статьи:• Aidas K., Angeli C., Bak KL The Dalton quantum chemistry program system.//Wires computational molecular science, 2014 … K Aidas
science 4 (3), 269-284, 2014
220 2014 Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach C Angeli, B Bories, A Cavallini, R Cimiraglia
The Journal of chemical physics 124 (5), 2006
197 2006 Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effectsR Bonaccorsi, R Cimiraglia, J Tomasi
Journal of computational chemistry 4 (4), 567-577, 1983
177 1983 Recent advances in multireference second order perturbation CI: The CIPSI method revisited R Cimiraglia, M Persico
Journal of computational chemistry 8 (1), 39-47, 1987
161 1987 Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm R Cimiraglia
The Journal of chemical physics 83 (4), 1746-1749, 1985
136 1985 Quasi-diabatic states and dynamical couplings from ab initio CI calculations: A new proposal R Cimiraglia, JP Malrieu, M Persico, F Spiegelmann
Journal of Physics B: Atomic and Molecular Physics 18 (15), 3073, 1985
136 1985 On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes N Queralt, D Taratiel, C De Graaf, R Caballol, R Cimiraglia, C Angeli
Journal of computational chemistry 29 (6), 994-1003, 2008
95 2008 Multireference perturbation configuration interaction V. Third-order energy contributions in the Møller–Plesset and Epstein–Nesbet partitions C Angeli, R Cimiraglia
Theoretical Chemistry Accounts 107, 313-317, 2002
84 2002 A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals C Angeli, S Evangelisti, R Cimiraglia, D Maynau
The Journal of chemical physics 117 (23), 10525-10533, 2002
77 2002 On the free energy changes of a solution in light absorption or emission processes R Bonaccorsi, R Cimiraglia, J Tomasi
Chemical Physics Letters 99 (1), 77-82, 1983
73 1983 Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for E Fromager, R Cimiraglia, HJA Jensen
Physical Review A—Atomic, Molecular, and Optical Physics 81 (2), 024502, 2010
72 2010 Rotation and inversion states in thermal E/Z isomerization of aromatic azo compounds R Cimiraglia, HJ Hofmann
Chemical physics letters 217 (4), 430-435, 1994
70 1994 Calibration of the n-electron valence state perturbation theory approach RWA Havenith, PR Taylor, C Angeli, R Cimiraglia, K Ruud
The Journal of chemical physics 120 (10), 4619-4625, 2004
67 2004 DALTON, a molecular electronic structure program H Agren, DJ Wilson, O Vahtras, PR Taylor, KO Sylvester-Hvid, ...
see http://www. kjemi. uio. no/software/dalton/dalton. html: University of Oslo,, 2005
66 2005