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ON THE NATURE OF THE BONDING IN CU2 - AN AB INITIO VIEWPOINTBAUSCHLICHER CW JR; WALCH SP; SIEGBAHN PEM et al.1983; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1983; VOL. 78; NO 6; PART. 1; PP. 3347-3348; BIBL. 5 REF.Article

THE BINDING IN CLF3PETTERSSON LGM; SIEGBAHN PEM; GROPEN O et al.1983; MOLECULAR PHYSICS; ISSN 0026-8976; GBR; DA. 1983; VOL. 48; NO 4; PP. 871-884; BIBL. 31 REF.Article

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

SINGLET AND TRIPLET ENERGY SURFACES OF NIH2BLOMBERG MRA; SIEGBAHN PEM.1983; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1983; VOL. 78; NO 9; PP. 5682-5692; BIBL. 31 REF.Article

AN IMPORTANT BOUND SINGLET STATE OF NIH2BLOMBERG MRA; SIEGBAHN PEM.1983; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1983; VOL. 78; NO 2; PP. 986-987; BIBL. 11 REF.Article

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

A THEORETICAL STUDY OF NIH. OPTICAL SPECTRUM AND POTENTIAL CURVESBLOMBERG MRA; SIEGBAHN PEM; ROOS BO et al.1982; MOL. PHYS.; ISSN 0026-8976; GBR; DA. 1982; VOL. 47; NO 1; PP. 127-143; BIBL. 33 REF.Article

STUDIES USING THE CASSCF WAVEFUNCTIONKNOWLES PJ; SEXTON GJ; HANDY NC et al.1982; CHEMICAL PHYSICS; ISSN 0301-0104; NLD; DA. 1982; VOL. 72; NO 3; PP. 337-347; BIBL. 46 REF.Article

CAS SCF CI CALCULATIONS FOR THE 3SIGMA G-, 1SIGMA G+, 3SIGMA U+, AND 5DELTA U STATES OF SC2WALCH SP; BAUSCHLICHER CW JR.1983; CHEMICAL PHYSICS LETTERS; ISSN 0009-2614; NLD; DA. 1983; VOL. 94; NO 3; PP. 290-295; BIBL. 17 REF.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

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

COMPLETE-ACTIVE-SPACE SELF-CONSISTENT-FIELD AND CONTRACTED CONFIGURATION-INTERACTION STUDY OF THE ELECTRON CORRELATION IN NE, F-, NE+, AND FROOS BO; SADLEJ AJ; SIEGBAHN PEM et al.1982; PHYS. REV. A; ISSN 0556-2791; USA; DA. 1982; VOL. 26; NO 3; PP. 1192-1199; BIBL. 44 REF.Article

Theoretical Studies of the Ground and Excited State Structures of StilbeneCHAUDHURI, Rajat K; FREED, Karl F; CHATTOPADHYAY, Sudip et al.The journal of physical chemistry. A. 2013, Vol 117, Num 39, pp 9424-9434, issn 1089-5639, 11 p.Article

First principles study of photostability within hydrogen-bonded amino acidsMARAZZI, Marco; SANCHO, Unai; CASTANO, Obis et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 17, pp 7805-7811, issn 1463-9076, 7 p.Conference Paper

Electronic absorption spectrum of a nonlinear carbon chain : trans-C6H+4ARAKI, Mitsunori; MOTYLEWSKI, Tomasz; KOLEK, Przemyslaw et al.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 10, pp 2138-2141, issn 1463-9076, 4 p.Article

Ultrafast internal conversion of excited cytosine via the lowest ππ* electronic singlet stateMERCHAN, Manuela; SERRANO-ANDRES, Luis.Journal of the American Chemical Society. 2003, Vol 125, Num 27, pp 8108-8109, issn 0002-7863, 2 p.Article

Initial step of the photoprocess leading to vision only requires minimal atom displacements in the retinal moleculeBLOMGREN, Fredrik; LARSSON, Sven.Chemical physics letters. 2003, Vol 376, Num 5-6, pp 704-709, issn 0009-2614, 6 p.Article

B4(CO)2: A new, observable σ-π diradicalMINGFEI ZHOU; QIANG XU; WANG, Zhi-Xiang et al.Journal of the American Chemical Society. 2002, Vol 124, Num 50, pp 14854-14855, issn 0002-7863, 2 p.Article

Spin-spin coupling constants in ethylene: equilibrium valuesSAN FABIAN, J; CASANUEVA, J; DIEZ, E et al.Chemical physics letters. 2002, Vol 361, Num 1-2, pp 159-168, issn 0009-2614Article

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