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PROGRAMME DE TRANSFORMATION A 4 INDICES DES INTEGRALES MOLECULAIRES BIELECTRONIQUES DE LA BASE ATOMIQUE A LA BASE MOLECULAIREZAKZHEVSKIJ VG; CHARKIN OP.1979; ZH. STRUKT. KHIM.; SUN; DA. 1979; VOL. 20; NO 2; PP. 364-365; BIBL. 6 REF.Article

THE USE OF POPULATION OPTIMIZED BASIS FUNCTIONS. I. DETERMINATION OF OPTIMIUM BASIS FUNCTIONS AND THEIR USE IN A SEMIEMPIRICAL METHOD FOR ATOMIC STATE ENERGIES.HASHMALL JA; RAYNOR S.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 15; PP. 4894-4899; BIBL. 15 REF.Article

UNIFORM QUALITY GAUSSIAN BASIS SETS.MEZEY PG; KARI RE; CSIZMADIA et al.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 66; NO 3; PP. 964-969; BIBL. 27 REF.Article

CALCUL DES DERIVEES D'ORDRE QUELCONQUE, PAR RAPPORT A UN PARAMETRE DES ENERGIES DES ORBITALES MOLECULAIRES ET DES COEFFICIENTS DES ORBITALES ATOMIQUES DANS LES METHODES LCAO MO.GRUSHETSKIJ KM; SOKOLOV YU A; AKHREM AA et al.1978; VESCI AKAD. NAVUK B.S.S.R., KHIM. NAVUK; SUN; DA. 1978; NO 2; PP. 18-22; ABS. ENG; BIBL. 6 REF.Article

AN XALPHA OPTIMIZED ATOMIC ORBITAL BASIS.BURSTEN BE; JENSEN JR; FENSKE RF et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 7; PP. 3320-3321; BIBL. 4 REF.Article

THE INTERDEPENDENCE AND OPTIMIZATION OF GAUSSIAN FUNCTION REPRESENTATIONS FOR THE FLUORINE ATOM.KARI RE; MEZEY PG; CSIZMADIA IG et al.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 64; NO 2; PP. 632-637; BIBL. 9 REF.Article

A TECHNIQUE FOR ORBITAL EXPONENT OPTIMIZATION IN AB INITIO HF-SCF-LCAO-MO CALCULATIONS.LOUBRIEL GM; SELSBY RG.1974; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1974; VOL. 8; NO 4; PP. 547-557; ABS. FR. ALLEM.; BIBL. 15 REF.Article

QUALITY OF GAUSSIAN BASIS SETS: DIRECT OPTIMIZATION OF ORBITAL EXPONENTS BY THE METHOD OF CONJUGATE GRADIENTS.KARI RE; MEZEY PG; CSIZMADIA IG et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 63; NO 1; PP. 581-585; BIBL. 16 REF.Article

A generalization of the Müntz-Szász theorem to floating exponents with applications to Gauss- and Slater-type functionsKLAHN, B.The Journal of chemical physics. 1985, Vol 83, Num 11, pp 5749-5753, issn 0021-9606Article

Gaussian basis sets for transition metals of the second seriesVEILLARD, A; DEDIEU, A.Theoretica chimica acta. 1984, Vol 65, Num 3, pp 215-218, issn 0040-5744Article

Parametrization and comparative analysis of the BFGS optimization algorithm for the determination of optimum linear coefficientsKARI, R.International journal of quantum chemistry. 1984, Vol 25, Num 2, pp 321-329, issn 0020-7608Article

Consistent approximate wavefunctions for all elements of the periodic tableFITZPATRICK, N. J; MURPHY, G. H.Inorganica chimica acta. 1984, Vol 87, Num 1, pp 41-46, issn 0020-1693Article

CONVERGENCE OF THE RAYLEIGH-RITZ METHOD IN SELF-CONSISTENT FIELD AND MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONSFONTE G.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 59; NO 5; PP. 533-549; BIBL. 26 REF.Article

FONCTIONS D'ONDE A EXPOSANTS MULTIPLES DES ORBITALES DE VALENCE DE U, NP, PU ET AMNEFEDOV VS.1980; RADIOKHIMIJA; SUN; DA. 1980; VOL. 22; NO 4; PP. 479-482; BIBL. 5 REF.Article

CALCUL DES DERIVEES D'ORDRE QUELCONQUE, PAR RAPPORT A UN PARAMETRE, DE L'ENERGIE ELECTRONIQUE GLOBALE D'UNE MOLECULE DANS LES METHODES MO LCAOGRUSHETSKIJ KM; SOKOLOV YU A; AKHREM AA et al.1978; VESCI AKAD. NAVUK B.S.S.R., KHIM. NAVUK; SUN; DA. 1978; NO 3; PP. 129-131; ABS. ENG; BIBL. 8 REF.Article

CONSIDERATIONS TOPOLOGIQUES CONCERNANT LES EQUATIONS SECULAIRES DES SYSTEMES ETA DES POLYENES LINEAIRES = THE TOPOLOGICAL ASPECT OF THE SECULAR EQUATIONS INVOLVED IN THE PI SYSTEMS OF LINEAR POLYENESBLAISE P; MADJID NAFI; HENRI ROUSSEAU O et al.1983; COMPTES RENDUS DES SEANCES DE L'ACADEMIE DES SCIENCES. SERIE 2: MECANIQUE, PHYSIQUE, CHIMIE, SCIENCES DE L'UNIVERS, SCIENCES DE LA TERRE; ISSN 0750-7623; FRA; DA. 1983; VOL. 296; NO 18; PP. 1393-1396; ABS. ENG; BIBL. 3 REF.Article

THE CONVERGENCE OF THE RAYLEIGH-RITZ METHOD IN QUANTUM CHEMISTRY. II. INVESTIGATION OF THE CONVERGENCE FOR SPECIAL SYSTEMS OF SLATER, GAUSS AND TWO-ELECTRON FUNCTIONS.KLAHN B; BINGEL WA.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 44; NO 1; PP. 27-43; BIBL. 24 REF.Article

ACCURATE DOUBLE ZETA BASIS SETS WHICH ARE CONSTRAINED TO ALLOW RAPID INTEGRAL EVALUATION.BAUSCHLICHER CW JR.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 50; NO 2; PP. 255-258; BIBL. 9 REF.Article

DIRECT MINIMIZATION OF THE ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM. III. ALL SINGLE-EXCITATION WAVEFUNCTIONS IN MULTICONFIGURATIONAL SELF-CONSISTENT FIELD.FANTUCCI P; POLEZZO S; PAOLA STABILINI M et al.1976; THEOR. CHIM. ACTA; ALLEM.; DA. 1976; VOL. 41; NO 4; PP. 311-319; BIBL. 8 REF.Article

POSSIBILITE D'AMELIORATION DE LA METHODE LCAO-MO PAR VARIATION ORIENTEE DES PARAMETRES EXPONENTIELSNOVOSADOV BK.1978; ZH. STRUKT. KHIM.; S.S.S.R.; DA. 1978; VOL. 19; NO 1; PP. 9-13; BIBL. 6 REF.Article

CALCUL DES DERIVEES PAR RAPPORT AUX PARAMETRES EN FONCTION DES ENERGIES DES ORBITALES MOLECULAIRES ET DES COEFFICIENTS DES ORBITALES ATOMIQUES DANS LES METHODES MO LCAOAKHREM AA; GRUSHETSKIJ KM; SOKOLOV YU A et al.1977; DOKL. AKAD. NAUK S.S.S.R.; S.S.S.R.; DA. 1977; VOL. 232; NO 4; PP. 828-831; BIBL. 6 REF.Article

AN EFFICIENT ALGORITHM FOR CALCULATING AB INITIO ENERGY GRADIENTS USING S, P CARTESIAN GAUSSIANSSCHLEGEL HB.1982; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 7; PP. 3676-3681; BIBL. 35 REF.Article

UNIFORM QUALITY GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS. IV: GRADIENT AND CHARGED OPTIMIZED BASIS SETS FOR CH4POIRIER RA; DAUDEL R; CSIZMADIA IG et al.1981; INT. J. QUANTUM CHEM.; ISSN 0020-7608; USA; DA. 1981; VOL. 19; NO 4; PP. 711-718; BIBL. 16 REF.Article

ANALYTIC ATOMIC SHIELDING PARAMETERSBESSIS N; BESSIS G.1981; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1981; VOL. 74; NO 6; PP. 3628-3630; BIBL. 4 REF.Article

ETUDE DES PARAMETRES EXPONENTIELS DES FONCTIONS DE SLATER. I: RELATION FONDAMENTALE ENTRE PARAMETRES EXPONENTIELS ET CHARGES NUCLEAIRES EFFECTIVESCORRE F.1980; J. CHIM. PHYS. PHYSICOCHIM. BIOL.; ISSN 0021-7689; FRA; DA. 1980; VOL. 77; NO 3; PP. 185-193; ABS. FRE; BIBL. 26 REF.Article

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