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Results 1 to 25 of 1633

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Intersections of nest algebras in finite dimensionsFILLMORE, P. A; LONGSTAFF, W. E; MACDONALD, G. W et al.Linear algebra and its applications. 2002, Vol 350, pp 185-197, issn 0024-3795Article

Lie algebras with almost dimensionally nilpotent inner derivationsJIANHUA ZHOU.Linear algebra and its applications. 2000, Vol 320, pp 97-114, issn 0024-3795Article

6-311G is not of valence triple-zeta qualityGREV, R. S; SCHAEFER, H. F. III.The Journal of chemical physics. 1989, Vol 91, Num 11, pp 7305-7306, issn 0021-9606Article

The Dirac equation in the algebraic approximation. IV: Application of the partitioning techniqueWOOD, J; GRANT, I. P; WILSON, S et al.Journal of physics. B. Atomic and molecular physics. 1985, Vol 18, Num 15, pp 3027-3041, issn 0022-3700Article

Valence-bond studies on SiH3JANS, R; MACLAGAN, G. A. R.Australian journal of chemistry. 1984, Vol 37, Num 11, pp 2159-2164, issn 0004-9425Article

Uracil-4-hydroxyuracil tautomerism revisitedZIELINSKI, T. J.Journal of computational chemistry. 1983, Vol 4, Num 3, pp 345-349, issn 0192-8651Article

On the non-additivity of the basis set superposition error and how to prevent its appearanceMAYER, I.Theoretica chimica acta. 1987, Vol 72, Num 3, pp 207-210, issn 0040-5744Article

On the dipole and higher polarizabilities of Ne(1S)MAROULIS, G; BISHOP, D. M.Chemical physics letters. 1985, Vol 114, Num 2, pp 182-186, issn 0009-2614Article

Molecular intergrals arising in the use of the Hiller-Sucher-Feinberg-Harriman identity for describing the Fermi-contact interactionISHIDA, K.International journal of quantum chemistry. 1985, Vol 28, Num 3, pp 349-373, issn 0020-7608Article

Features of the energy surface in Dirac-Fock discrete basis description as applied to the Be atomISHIKAWA, Y; BINNING, R. C. JR; SANDO, K. M et al.Chemical physics letters. 1984, Vol 105, Num 2, pp 189-193, issn 0009-2614Article

Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+SZCZESNIAK, M. M; SCHEINER, S.Collection of Czechoslovak chemical communications. 1988, Vol 53, Num 10, pp 2214-2229, issn 0010-0765Article

The least-squares stabilization method for resonance eigenvaluesYURTSEVER, E.Chemical physics letters. 1987, Vol 137, Num 6, pp 569-572, issn 0009-2614Article

Energy-optimized GTO basis sets for LCAO calculations. A gradient approachFAEGRI, K. JR; ALMLOF, J.Journal of computational chemistry. 1986, Vol 7, Num 4, pp 396-405, issn 0192-8651Article

van der Waals interaction potentials. The argon-argon interactionWELLS, B. H; WILSON, S.Molecular physics (Print). 1985, Vol 54, Num 4, pp 787-798, issn 0026-8976Article

Basis set quality. II: Information theoretic appraisal of various s-orbitalsSIMAS, A. M; THAKKAR, A. J; SMITH, V. H. JR et al.International journal of quantum chemistry. 1983, Vol 24, Num 6, pp 527-550, issn 0020-7608Article

Energy-adapted basis sets for quantal scattering calculationsSTASZEWSKA, G; TRUHLAR, D. G.The Journal of chemical physics. 1987, Vol 86, Num 3, pp 1646-1648, issn 0021-9606Article

The calculation of infrared intensitiesSCHAAD, L. J; EWIG, C. S; HESS, B. A. JR et al.The Journal of chemical physics. 1985, Vol 83, Num 10, pp 5348-5349, issn 0021-9606Article

Ni(CO)4 ― a test of the Hartree-Fock approximation for transition-metal compoundsFAEGRI, K. JR; ALMLOF, J.Chemical physics letters. 1984, Vol 107, Num 2, pp 121-124, issn 0009-2614Article

GEOMETRY OF DENSITY MATRICES. IV: THE RELATIONSHIP BETWEEN DENSITY MATRICES AND DENSITIESHARRIMAN JE.1983; PHYSICAL REVIEW. A. GENERAL PHYSICS; ISSN 0556-2791; USA; DA. 1983; VOL. 27; NO 2; PP. 632-645; BIBL. 15 REF.Article

FLEXIBLE D BASIS SETS FOR SC THROUGH CURAPPE AK; SMEDLEY TA; GODDARD WA III et al.1981; J. PHYS. CHEM.; ISSN 0022-3654; USA; DA. 1981; VOL. 85; NO 18; PP. 2607-2611; BIBL. 6 REF.Article

BASIS SET CONSIDERATIONS FOR THE CALCULATION OF GRADIENTS IN THE LCAO FORMALISMALMLOF J; HELGAKER T.1981; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1981; VOL. 83; NO 1; PP. 125-128; BIBL. 14 REF.Article

AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS. GENERALIZATION AND CHARACTERISTICS OF FLOATING SPHERICAL GAUSSIAN BASIS SETS.MAGGIORA GM; CHRISTOFFERSEN RE.1976; J. AMER. CHEM. SOC.; U.S.A.; DA. 1976; VOL. 98; NO 26; PP. 8325-8332; BIBL. 78 REF.Article

A STUDY OF LOEWDIN'S CRITERION FOR COMPLETENESS OF BASIS SETS.LEOPOLD JG; COHEN M; KATRIEL J et al.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 6; PP. 1049-1056; ABS. FR. ALLEM.; BIBL. 6 REF.Article

PREPARATION OF SMALL ATOMIC GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONSANDZELM J; RADZIO ANDZELM E; KLOBUKOWSKI M et al.1983; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1983; VOL. 94; NO 1-2; PP. 197-199; BIBL. 5 REF.Article

CONSTRUCTION OF OPTIMAL BASIS SETS IN APPROXIMATE THEORIES OF THE ELECTRONIC STRUCTURE OF MOLECULES: WEIGHTED LOEWDIN ORTHOGONALIZATIONMAKSIC ZB.1981; Z. NATURFORSCH., A; ISSN 0340-4811; DEU; DA. 1981; VOL. 36; NO 4; PP. 373-377; BIBL. 23 REF.Article

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