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The restricted active space self-consistent-field method, implemented with a split graph unitary group approachMALMQVIST, P.-Å; RENDELL, A; ROOS, B. O et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5477-5482, issn 0022-3654Conference Paper

Second-order perturbation theory with a CASSCF reference functionANDERSSON, K; MALQVIST, P.-Å; ROOS, B. O et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5483-5488, issn 0022-3654Conference Paper

Analysis of compression of polymer mushrooms using self-consistent field theorySTEELS, B. M; LEERMAKERS, F. A. M; HAYNES, C. A et al.Journal of chromatography. B, Biomedical sciences and applications. 2000, Vol 743, Num 1-2, pp 31-40, issn 1387-2273Conference Paper

Computational exploration of natural sunscreensSAMPEDRO, Diego.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 13, pp 5584-5586, issn 1463-9076, 3 p.Article

Potentials interpolated with potentials: the six-dimensional B state surface of thiophosgeneSTRICKLER, B; GRUEBELE, M.Chemical physics letters. 2001, Vol 349, Num 1-2, pp 137-145, issn 0009-2614Article

Complete active space coupled-cluster method. Extension of single-reference coupled-cluster method using the CASSCF wavefunctionSTOLARCZYK, L. Z.Chemical physics letters. 1994, Vol 217, Num 1-2, pp 1-6, issn 0009-2614Article

Valence-bond reading of a correlated wave function. Bonding in diborane reappraisedTRINQUIER, G; MALRIEU, J.-P; GARCIA-CUESTA, I et al.Journal of the American Chemical Society. 1991, Vol 113, Num 17, pp 6465-6473, issn 0002-7863Article

Accurate Determination of the Reaction Course in HY2 ⇋ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding TransitionVARANDAS, A. J. C.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7393-7407, issn 1089-5639, 15 p.Article

A unitary group formulation of the complete active space configuration interaction method. I: General formalismGOULD, M. D; CHANDLER, G. S.The Journal of chemical physics. 1989, Vol 90, Num 7, pp 3680-3685, issn 0021-9606, 6 p.Article

Calculation of the one-electron coupling coefficients in the configuration interaction methodDUCH, W.Chemical physics letters. 1986, Vol 124, Num 5, pp 442-446, issn 0009-2614Article

Adiabatic potential energy surfaces of the vinoxy radicalPICCHOWSKA, K; BACCHUS-MONTABONEL, M.-C; TERGIMAN, Y. S et al.Proceedings of SPIE, the International Society for Optical Engineering. 2005, pp 239-241, issn 0277-786X, isbn 0-8194-5846-5, 1Vol, 3 p.Conference Paper

Low-Lying Electronic States of Irn Clusters with n = 2―8 Predicted at the DFT, CASSCF, and CCSD(T) LevelsMINGYANG CHEN; DIXON, David A.The journal of physical chemistry. A. 2013, Vol 117, Num 17, pp 3676-3688, issn 1089-5639, 13 p.Article

On The Population of Triplet Excited States of 6-Aza-2-ThiothymineGOBBO, João Paulo; BORIN, Antonio Carlos.The journal of physical chemistry. A. 2013, Vol 117, Num 27, pp 5589-5596, issn 1089-5639, 8 p.Article

Analysis of brush-particle interactions using self-consistent-field theorySTEELS, B. M; KOSKA, J; HAYNES, C. A et al.Journal of chromatography. B, Biomedical sciences and applications. 2000, Vol 743, Num 1-2, pp 41-56, issn 1387-2273Conference Paper

CASSCF optimization problem for a group of excited statesKHAIT, Y. G; PANIN, A. I.International journal of quantum chemistry. 1992, Vol 43, Num 6, pp 827-853, issn 0020-7608Article

Singley bridged arragements on group 14 X2H4 potential surfacesTRINQUIER, G.Journal of the American Chemical Society. 1991, Vol 113, Num 1, pp 144-151, issn 0002-7863Article

A new direct CI method for large CI expansions in a small orbital spaceSIEGBAHN, P. E. M.Chemical physics letters. 1984, Vol 109, Num 5, pp 417-423, issn 0009-2614Article

Calculated electric dipole moment of NiH X 2ΔWALCH, S. P; BAUSCHLICHER, C. W. JR; LANGHOFF, S. R et al.The Journal of chemical physics. 1985, Vol 83, Num 10, pp 5351-5352, issn 0021-9606Article

Isomers and Electronic States of Ni2O2H2 and Evaluation of the Effect of Charge on the Electronic Properties and Reactivity of Ni2O2HÜBNER, Olaf; HIMMEL, Hans-Jörg.The journal of physical chemistry. A. 2013, Vol 117, Num 47, pp 12635-12641, issn 1089-5639, 7 p.Article

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compoundsFEIXAS, Ferran; VANDENBUSSCHE, Jelle; BULTINCK, Patrick et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 46, pp 20690-20703, issn 1463-9076, 14 p.Article

Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting TensorsSUGISAKI, Kenji; TOYOTA, Kazuo; SATO, Kazunobu et al.ChemPhysChem (Print). 2010, Vol 11, Num 14, pp 3146-3151, issn 1439-4235, 6 p.Article

A theoretical study of the ground state and lowest excited states of PUO0/+/+2 and PuO20/-+/+2LA MACCHIA, Giovanni; INFANTE, Ivan; RAAB, Juraj et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 48, pp 7278-7283, issn 1463-9076, 6 p.Article

Adiabatic potential energy curves of Li2JASIK, P; SIENKIEWICZ, J. E.Proceedings of SPIE, the International Society for Optical Engineering. 2005, pp 82-87, issn 0277-786X, isbn 0-8194-5846-5, 1Vol, 6 p.Conference Paper

Accurate ionization potentials for UO and UO2: A rigorous test of relativistic quantum chemistry calculationsJIANDE HAN; KALEDIN, Leonid A; GONCHAROV, Vasiliy et al.Journal of the American Chemical Society. 2003, Vol 125, Num 24, pp 7176-7177, issn 0002-7863, 2 p.Article

A CASPT2 study of the dipole moment surfaces of hydrogen sulphide moleculeHENON, E; COURS, T; TYUTEREV, Vl. G et al.Chemical physics letters. 2003, Vol 367, Num 3-4, pp 284-292, issn 0009-2614, 9 p.Article

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