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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

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

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

Localized molecular orbitals for excited states n → π* (CO) excitationPITARCH-RUIZ, Jose; EVANGELISTI, Stefano; MAYNAU, Daniel et al.Chemical physics letters. 2003, Vol 372, Num 1-2, pp 22-27, issn 0009-2614, 6 p.Article

p-benzyne derivatives that have exceptionally small singlet-triplet gaps and even a triplet ground stateCLARK, Aurora E; DAVIDSON, Ernest R.Journal of organic chemistry. 2003, Vol 68, Num 9, pp 3387-3396, issn 0022-3263, 10 p.Article

A study of the isomers of C36 fullerene using single and multireference MP2 perturbation theoryVARGANOV, Sergey A; AVRAMOV, Paul V; OVCHINNIKOV, Sergey G et al.Chemical physics letters. 2002, Vol 362, Num 5-6, pp 380-386, issn 0009-2614, 7 p.Article

The excited states of pyrazine: a basis set studyFÜLSCHER, M. P; ROOS, B. O.Theoretica chimica acta. 1994, Vol 87, Num 4-5, pp 403-413, issn 0040-5744Article

Theoretical investigations of AlO2NEMUKHIN, A. V; ALMLÖF, J.Journal of molecular structure. Theochem. 1992, Vol 253, pp 101-107, issn 0166-1280Article

A CASSCF study of various rotamers of the hexatriene radical cationCAVE, R. J; JOHNSON, J. L.Journal of physical chemistry (1952). 1992, Vol 96, Num 13, pp 5332-5336, issn 0022-3654Article

Theoretical study of metal ion bound to He, Ne, and ArPARTRIDGE, H; BAUSCHLICHER, C. W; LANGHOFF, S. R et al.Journal of physical chemistry (1952). 1992, Vol 96, Num 13, pp 5350-5355, issn 0022-3654Article

The 3Πg3Σu+ transition in N22+SENEKOWITSCH, J; ONEIL, S; KNOWLES, P et al.Journal of physical chemistry (1952). 1991, Vol 95, Num 6, pp 2125-2127, issn 0022-3654Article

C3+ is bentGREV, R. S; ALBERTS, I. L; SCHAEFER, H. F et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 9, pp 3379-3381, issn 0022-3654Article

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