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Results 1 to 25 of 133

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QUASI-DEGENERACY AND COUPLED-PAIR THEORIESADAMS BG; JANKOWSKI K; PALDUS J et al.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 67; NO 1; PP. 144-148; BIBL. 26 REF.Article

MANY BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELSAHLRICHS R.1979; COMPUTER PHYS. COMMUNIC.; NLD; DA. 1979; VOL. 17; NO 1-2; PP. 31-45; BIBL. 48 REF.Conference Paper

CONFIGURATION INTERACTION CI: APPROXIMATE INCLUSION OF FOURFOLD AND THREEFOLD EXCITATIONS, AN APPLICATION OF KNOWLEDGE ENGINEERINGWENZEL KB.1982; J. COMPUT. CHEM.; ISSN 0192-8651; USA; DA. 1982; VOL. 3; NO 2; PP. 191-207; BIBL. 27 REF.Article

THE STRUCTURE OF F2O2: THEORETICAL PREDICTIONS AND COMPARISONS WITH F2 AND F2OAHLRICHS R; TAYLOR PR.1982; CHEMICAL PHYSICS; ISSN 0301-0104; NLD; DA. 1982; VOL. 72; NO 3; PP. 287-292; BIBL. 28 REF.Article

SYMMETRY-ADAPTED COUPLED-PAIR APPROACH TO THE MANY-ELECTRON CORRELATION PROBLEM. III: APPROXIMATE COUPLED-PAIR APPROACHES FOR THE BE ATOMADAMS BG; JANKOWSKI K; PALDUS J et al.1981; PHYS. REV. A; ISSN 0556-2791; USA; DA. 1981; VOL. 24; NO 5; PP. 2330-2338; BIBL. 23 REF.Article

THEORETICAL COMPUTATION OF THE BINDING ENERGY OF BH3NH3, A DIFFICULT CASEZIRZ C; AHLRICHS R.1981; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1981; VOL. 75; NO 10; PP. 4980-4982; BIBL. 13 REF.Article

THEORETICAL EVIDENCE FOR METASTABLE CYCLIC OZONE.BURTON PG; HARVEY MD.1977; NATURE; G.B.; DA. 1977; VOL. 266; NO 5605; PP. 826-827; BIBL. 27 REF.Article

THEORETICAL DIPOLE MOMENT FUNCTIONS OF THE HF, HCI AND HB2 MOLECULESWERNER HJ; ROSMUS P.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 5; PP. 2319-2328; BIBL. 50 REF.Article

DESIGN OF BASIS SETS FOR PRECISE INTERMOLECULAR FORCE COMPUTATION. INVESTIGATION OF THE HE2 POTENTIAL CURVE USING CEPA-PNO CORRELATED WAVEFUNCTIONSBURTON PG.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 70; NO 6; PP. 3112-3118; BIBL. 8 REF.Article

THE CYCLIC OZONE ISOMERBURTON PG.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 71; NO 2; PP. 961-972; BIBL. 25 REF.Article

A NOTE ON THE AB INITIO CALCULATION OF INTERMOLECULAR POTENTIALS: THE HF DIMERLISCHKA H.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 66; NO 1; PP. 108-110; BIBL. 20 REF.Article

CUBIC FORCE CONSTANTS AND EQUILIBRIUM GEOMETRY OF METHANE FROM HARTREE-FOCK AND CORRELATED WAVE FUNCTIONS.PULAY P; MEYER W; BOGGS JE et al.1978; J. CHEM. PHYS.; USA; DA. 1978; VOL. 68; NO 11; PP. 5077-5085; BIBL. 38 REF.Article

CEPA CALCULATIONS ON OPEN-SHELL MOLECULES. I: OUTLINE OF THE METHODSTAEMMLER V; JAQUET R.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 59; NO 5; PP. 487-500; BIBL. 36 REF.Article

CEPA CALCULATIONS OF POTENTIAL ENERGY SURFACES FOR OPEN SHELL SYSTEMS. II: THE REACTION OF C+ IONS WITH MOLECULAR HYDROGENJAQUET R; STAEMMLER V.1982; CHEM. PHYS.; ISSN 0301-0104; NLD; DA. 1982; VOL. 68; NO 3; PP. 479-489; BIBL. 49 REF.Article

CEPA CALCULATIONS ON OPEN-SHELL MOLECULES. V: THE VIBRATION FREQUENCIES OF SF AND SCLSTAEMMLER V.1982; THEORETICA CHIMICA ACTA; ISSN 0040-5744; DEU; DA. 1982; VOL. 62; NO 1; PP. 69-80; BIBL. 39 REF.Article

CEPA CALCULATIONS ON OPEN-SHELL MOLECULES. III: POTENTIAL CURVES FOR THE SIX LOWEST EXCITED STATES OF HE2 IN THE VICINITY OF THEIR EQUILIBRIUM DISTANCESWASILEWSKI J; STAEMMLER V; JAQUET R et al.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 59; NO 5; PP. 517-526; BIBL. 34 REF.Article

CEPA CALCULATIONS ON OPEN-SHELL MOLECULES. IV: ELECTRON CORRELATION EFFECTS IN B1 RYDBERG STATES OF H2OSTAEMMLER V; JAQUET R; JUNGEN M et al.1981; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1981; VOL. 74; NO 2; PP. 1285-1292; BIBL. 28 REF.Article

CONFORMATION ANALYSIS OF FORMIC ACID. EXTENDED BASIS SET SCF AND CEPA CALCULATIONSZIRZ C; AHLRICHS R.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 60; NO 4; PP. 355-361; BIBL. 26 REF.Article

EQUILIBRIUM STRUCTURE AND HARMONIC FORCE FIELD OF THE KNOWN PH3 AND THE UNKNOWN PH5KUTZELNIGG W; WALLMEIER H; WASILEWSKI J et al.1979; THEOR. CHIM. ACTA; DEU; DA. 1979; VOL. 51; NO 4; PP. 261-273; BIBL. 36 REF.Article

THEORETICAL INVESTIGATIONS ON CARBOCATIONS. STRUCTURE AND STABILITY OF C3H5+, C4H9+ (2-BUTYL CATION), C5H5+, C6H7+ (PROTONATED BENZENE), AND C7H11+ (2-NORBONYL CATION)KOEHLER HJ; LISCHKA H.1979; J. AMER. CHEM. SOC.; USA; DA. 1979; VOL. 101; NO 13; PP. 3479-3487; BIBL. 47 REF.Article

THIOFORMALDEHYDE RADICAL ANION: A PNO-CEPA AB INITIO STUDYROSMUS P; BOCK H.1979; J. CHEM. SOC., CHEM. COMMUNIC.; GBR; DA. 1979; NO 7; PP. 334-335; BIBL. 13 REF.Article

AB INITIO CALCULATIONS OF THE POTENTIAL ENERGY SURFACE OF THE REACTION OF A SINGLET METHYLENE WITH THE HYDROGEN MOLECULEKOLLMAR H; STAEMMLER V.1979; THEOR. CHIM. ACTA; DEU; DA. 1979; VOL. 51; NO 3; PP. 207-217; BIBL. 30 REF.Article

THEORETICAL INVESTIGATION OF STRUCTURE AND STABILITY OF OLIGOMERS OF LIH, NAH, LIF, AND NAF.RUPP M; AHLRICHS R.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 46; NO 2; PP. 117-127; BIBL. 21 REF.Article

COMPARISON OF CEPA AND CP-MET METHODSKOCH S; KUTZELNIGG W.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 59; NO 4; PP. 387-411; BIBL. 65 REF.Article

APPLICABILITY OF COUPLED-PAIR THEORIES TO QUASI-DEGENERATE ELECTRONIC STATES: A MODEL STUDYJANKOWSKI K; PALDUS J.1980; INT. J. QUANTUM CHEM.; ISSN 0020-7608; USA; DA. 1980; VOL. 18; NO 5; PP. 1243-1269; BIBL. 53 REF.Article

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