Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:("MOLECULE COUCHE COMPLETE")

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Language

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 80

  • Page / 4
Export

Selection :

  • and

PARAMAGNETISME DES SYSTEMES A COUCHES COMPLETESREBANE TK; SHARIBDZHANOV RI.1975; TEOR. EKSPER. KHIM., U.S.S.R.; S.S.S.R.; DA. 1975; VOL. 11; NO 3; PP. 291-299; BIBL. 28 REF.Article

AN APPROXIMATE TREATMENT OF THE IS HARTREE FOCK ENERGIES IN MOLECULES.SHANSHAL M.1974; Z. NATURFORSCH., A; DTSCH.; DA. 1974; VOL. 29; NO 5; PP. 756-762; BIBL. 24 REF.Article

NEAR-STABILITY OF THE TRANSITION ENERGIES CALCULATED FROM THE "INTERMEDIATE" HARTREE-FOCK OPERATOR.MALRIEU JP.1976; CHEM. PHYS. LETTERS; NETHERL.; DA. 1976; VOL. 38; NO 2; PP. 357-361; BIBL. 8 REF.Article

THE SPIN OPTIMIZED SEPARATED PAIR METHOD I. THEORY FOR 2N AND 2N-1 ELECTRON SYSTEMS.CARRINGTON PJ; DOGGETT G.1975; MOLEC. PHYS.; G.B.; DA. 1975; VOL. 30; NO 1; PP. 49-62; BIBL. 33 REF.Article

AUFTEILUNG DER GESAMTENERGIE EINES MOLEKUELS BEI CLOSED-SHELL-CNDO-RECHNUNGEN MIT SCHWEREN ATOMEN. = PARTITION DE L'ENERGIE TOTALE D'UNE MOLECULE LORS DES CALCULS CNDO A COUCHE COMPLETE AVEC ATOMES LOURDSBOHL M.1975; Z. PHYS. CHEM., LEIPZIG; DTSCH.; DA. 1975; VOL. 256; NO 6; PP. 1001-1004; ABS. ANGL.; BIBL. 5 REF.Article

ALL-PAIR WAVE FUNCTION AND REDUCED VARIATIONAL EQUATION FOR ELECTRONIC SYSTEMS.NARAY SZABO G.1975; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1975; VOL. 9; NO 1; PP. 9-21; ABS. FR. ALLEM.; BIBL. 21 REF.Article

ANWENDUNG EINES PUNKTLADUNGSMODELLS ZUR NAEHERUNGSWEISEN BERECHNUNG VON KERNANZIEHUNGS- UND ELEKTRONENWECHSELWIRKUNGSINTEGRALEN UEBER 1S-GAUSS-ORBITALE. = APPLICATION D'UN MODELE DE CHARGE PONCTUELLE POUR LE CALCUL APPROCHE DES INTEGRALES D'ATTRACTION NUCLEAIRE D'INTERACTION DES ELECTRONS AVEC DES ORBITALES GAUSSIENNES 1SFRITSCHE HG.1974; Z. CHEM.; DTSCH.; DA. 1974; VOL. 14; NO 5; PP. 204-206; BIBL. 5 REF.Article

PERTURBATION CORRECTIONS TO KOOPMANS' THEOREM. II. A STUDY OF BASIS SET VARIATION.CHONG DP; HERRING FG; MCWILLIAMS D et al.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 61; NO 3; PP. 958-962; BIBL. 24 REF.Article

GENAEHERTE LOESUNG DER HARTREE-FOCK-GLEICHUNGEN WECHSELWIRKENDER MOLEKUELE IM BEREICH DER GERINGEN UEBERLAPPUNG. I. DIE WECHSELWIRKUNGSENERGIE. = RESOLUTION APPROCHEE DES EQUATIONS DE HARTREE-FOCK DE MOLECULES EN INTERACTION DANS LE DOMAINE DE FAIBLE RECOUVREMENT. I. ENERGIE D'INTERACTIONBACHLER V; MARK F; POLANSKY OE et al.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 37; NO 4; PP. 285-303; ABS. ANGL.; BIBL. 21 REF.Article

THE CONVERGENCE PROPERTIES OF DIRECT METHODS OF ENERGY MINIMIZATION WITH RESPECT TO LINEAR COEFFICIENTS IN THE LCAO-MO-SCF APPROACH.SUTCLIFFE BT.1974; THEOR. CHIM. ACTA; ALLEM.; DA. 1974; VOL. 33; NO 3; PP. 201-214; BIBL. 15 REF.Article

PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS. I. OUTLINE OF THE METHOD FOR CLOSED-SHELL STATES.AHLRICHS R; LISCHKA H; STAEMMLER V et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 62; NO 4; PP. 1225-1234; BIBL. 47 REF.Article

A LINK BETWEEN THE SECOND-ORDER JAHN-TELLER EFFECT AND THE HIGHEST OCCUPIED MOLECULAR ORBITAL POSTULATE FOR MOLECULAR SHAPES.BAMZAI AS; DEB BM.1978; PRAMANA; IND; DA. 1978; VOL. 11; NO 2; PP. 191-194; BIBL. 16 REF.Article

MAGNY-BODY PERTURBATION THEORY APPLIED TO ELECTRON PAIR CORRELATION ENERGIES. II. CLOSED-SHELL SECOND-ROW DIATOMIC HYDRIDES.BARTLETT RJ; SILVER DM.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 64; NO 11; PP. 4578-4586; BIBL. 24 REF.Article

MULTI-CONFIGURATIONAL COMPLEX MOLECULAR ORBITAL METHODHENDEKOVIC J.1979; CHEM. PHYS.; NLD; DA. 1979; VOL. 41; NO 1-2; PP. 67-80; BIBL. 12 REF.Article

FIRST-ORDER PERTURBATION TREATMENT OF THE SHORT-RANGE REPULSION IN A SYSTEM OF MANY CLOSED-SHELL ATOMS OR MOLECULES.JEZIORSKI B; BULSKI M; PIELA L et al.1976; INTERNATION. J. QUANTUM CHEM.; U.S.A.; DA. 1976; VOL. 10; NO 2; PP. 281-297; ABS. FR. ALLEM.; BIBL. 1 P.Article

RELATIVISTIC SYMMETRY SPINORS FOR POLYATOMICS. II.OREG J; MALLI G.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 65; NO 5; PP. 1755-1763; BIBL. 2 REF.Article

APPROXIMATE CALCULATION OF THE CORRELATION ENERGY FOR THE CLOSED SHELLS.COLLE R; SALVETTI O.1975; THEOR. CHIM. ACTA; ALLEM.; DA. 1975; VOL. 37; NO 4; PP. 329-334; BIBL. 12 REF.Article

DIAGRAMMATIC MANY-BODY PERTURBATION EXPANSION FOR ATOMS AND MOLECULES IV: FOURTH-ORDER LINKED DIAGRAMS INVOLVING QUADRUPLY-EXCITED STATESWILSON S; SILVER DM.1979; COMPUTER PHYS. COMMUNIC.; NLD; DA. 1979; VOL. 17; NO 1-2; PP. 47-50; BIBL. 10 REF.Conference Paper

THE ROLE OF FOURTH-ORDER TERMS IN MBPT CALCULATIONS OF THE CORRELATION ENERGYKVASNICKA V; LAURINC V; BISKUPIC S et al.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 67; NO 1; PP. 81-86; BIBL. 23 REF.Article

A GENERAL MULTICONFIGURATIONAL PAIRED EXCITATION SELF-CONSISTENT FIELD THEORY (MC PE SCF).CARBO R; HERNANDEZ JA.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 47; NO 1; PP. 85-91; BIBL. 12 REF.Article

MEASURES OF PARTIAL DISTANCE FOR CHARACTERIZATION OF ELECTRONIC STATES IN CONJUGATED MOLECULESMEHLHORN A; FRATEV F; MONEV V et al.1982; J. MOL. STRUCT.; ISSN 0022-2860; NLD; DA. 1982; VOL. 89; NO 1-2; PP. 57-61; BIBL. 16 REF.Article

ELECTRON SCATTERING BY CLOSED OR OPEN SHELL DIATOMIC MOLECULESRASEEV G.1980; COMPUT. PHYS. COMMUN.; ISSN 0010-4655; NLD; DA. 1980; VOL. 20; NO 2; PP. 275-289; BIBL. 15 REF.Article

ZUM TRANSFORMATIONSVERHALTEN DER MATRIXELEMENTE IN EINEM MODIFIZIERTEN CNDO-FORMALISMUS BEI EINBEZIEHUNG VON D-FUNKTIONEN. = COMPORTEMENT DE TRANSFORMATION DES ELEMENTS DE MATRICE DANS UN FORMALISME CNDO MODIFIE AVEC INCLUSION DES FONCTIONS DBOHL M.1976; WISSENSCH. Z. FRIEDRICH-SCHILLER-UNIV. JENA, MATH.-NATURWISSENSCH. REIHE; DTSCH.; DA. 1976; VOL. 25; NO 6; PP. 797-805; ABS. RUSSE ANGL.; BIBL. 11 REF.Article

THE MNDOC METHOD, A CORRELATED VERSION OF THE MNDO MODELTHIEL W.1981; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1981; VOL. 103; NO 6; PP. 1413-1420; BIBL. 41 REF.Article

ON THE PHYSICAL BASIS OF SEMI-EMPIRICAL SCF LCAO MO THEORIESNELSON PG.1980; J. CHEM. RES., SYNOPSES; GBR; DA. 1980; NO 3; PP. 106-107; BIBL. 9 REF.; SYNOPSIS;[J. CHEM. RES., M; GBR; DA. 1980; 1701-1760; BIBL. 69 REF.]Article

  • Page / 4