THE UTILIZATION OF ABELIAN POINT GROUP SYMMETRY IN THE GRAPHICAL UNITARY GROUP APPROACH TO THE CALCULATION OF CORRELATED ELECTRONIC WAVEFUNCTIONSSHAVITT I.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 63; NO 3; PP. 421-427; BIBL. 20 REF.Article

QUASIDEGENERATE PERTURBATION THEORIES. A CANONICAL VAN VLECK FORMALISM AND ITS RELATIONSHIP TO OTHER APPROACHESSHAVITT I; REDMON LT.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 11; PP. 5711-5717; BIBL. 60 REF.Article

Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinationsSHAVITT, I.Tetrahedron (Oxford. Print). 1985, Vol 41, Num 8, pp 1531-1542, issn 0040-4020Article

The A_κ and B_κ approximate CI methods comment on a paper by Maynau and HeullySHAVITT, I.Chemical physics letters. 1992, Vol 192, Num 1, pp 135-137, issn 0009-2614Article

COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION THEORY AND CONFIGURATION INTERACTION FOR H₂O.BARTLETT RJ; SHAVITT I.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 50; NO 2; PP. 190-198; BIBL. 26 REF.Article

AB INITIO CONFIGURATION INTERACTION STUDIES OF THE II-ELECTRON STATES OF BENZENE.HAY PJ; SHAVITT I.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 60; NO 7; PP. 2865-2877; BIBL. 1 P. 1/2Article

ACCURATE AB INITIO CALCULATIONS ON THE SINGLET-TRIPLET SEPARATION IN METHYLENE.BAUSCHLICHER CW JR; SHAVITT I.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 3; PP. 739-743; BIBL. 31 REF.Article

AB INITIO SCF AND CI STUDIES ON THE GROUND STATE OF THE WATER MOLECULE. II. POTENTIAL ENERGY AND PROPERTY SURFACES.ROSENBERG BJ; ERMLER WC; SHAVITT I et al.1976; J. CHEM. PHYS.; U.S.A.; DA. 1976; VOL. 65; NO 10; PP. 4072-4080; BIBL. 27 REF.Article

SELECTION OF TERMS FOR A CI WAVEFUNCTION TO PRESERVE POTENTIAL SURFACE FEATURES.RAFFENETTI RC; KANG HSU; SHAVITT I et al.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 45; NO 1; PP. 33-44; BIBL. 15 REF.Article

THE QUARTIC FORCE FIELD OF H₂O DETERMINED BY MANY-BODY METHODS THAT INCLUDE QUADRUPLE EXCITATION EFFECTSBARTLETT RJ; SHAVITT I; PURVIS GD III et al.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 71; NO 1; PP. 281-291; BIBL. 45 REF.Article

CORRELATION ENERGY IN TRIPLET STATES. COMPARISON OF MANY-BODY PERTURBATION THEORY AND CONFIGURATION INTERCATION FOR CH₂ AND O₂CARSKY P; SVRCEK M; HUBAC I et al.1982; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1982; VOL. 85; NO 1; PP. 17-20; BIBL. 18 REF.Article

Theoretical study of the di-imide (N₂H₂) molecule in ground and n→π* excited statesKIM, K; SHAVITT, I; DEL BENE, J. E et al.The Journal of chemical physics. 1992, Vol 96, Num 10, pp 7573-7579, issn 0021-9606Article

Comparison of theoretical methods for the determination of the protonation and deprotonation energies of NH₃, H₂O, HF, PH₃, H₂S, HCl, and HCNDEL BENE, J. E; SHAVITT, I.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5514-5518, issn 0022-3654Conference Paper

AB INITIO STUDY OF THE PI -ELECTRON STATES OF TRANS-BUTADIENE.HOSTENY RP; DUNNING TH JR; GILMAN RR et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 62; NO 12; PP. 4764-4779; BIBL. 1 P. 1/2Article

Vectorizing a sequence of conditional branches: the calculation of the class index of two-electron repulsion integrals on Cray computersERNENWEIN, R; BENARD, M; SHAVITT, I et al.Computer physics communications. 1988, Vol 48, Num 2, pp 175-180, issn 0010-4655Article

Configuration selection and extrapolation in multireference configuration interaction calculations: the (H₂)₂ van der Waals complex as a benchmark exampleSHAVITT, I; BROWN, F. B; BURTON, P. G et al.International journal of quantum chemistry. 1987, Vol 31, Num 3, pp 507-520, issn 0020-7608Article

Basis-set effects on computed acid-based interaction energies using the Dunning correlation-consistent polarized split-valence basis setsDEL BENE, J. E; SHAVITT, I.Journal of molecular structure. Theochem. 1994, Vol 307, pp 27-34, issn 0166-1280Article

A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HClDEL BENE, J. E; SHAVITT, I.Journal of molecular structure. Theochem. 1991, Vol 234, pp 499-508, issn 0166-1280Article

Stabilities of hydrocarbons and carbocations. I: A comparison of augmented 6-31G, 6-311G, and correlation consistent basis setsDEL BENE, J. E; AUE, D. H; SHAVITT, I et al.Journal of the American Chemical Society. 1992, Vol 114, Num 5, pp 1631-1640, issn 0002-7863Article

Ab initio study of spiropentadiene, C₅H₄SHAVITT, I; EWING, D. W; DEL BENE, J. E et al.Journal of the American Chemical Society. 1991, Vol 113, Num 24, pp 9389-9391, issn 0002-7863Article

Structure, binding energy, and vibrational frequencies of CH₃CN...HCIDEL BENE, J. E; METTEE, H. D; SHAVITT, I et al.Journal of physical chemistry (1952). 1991, Vol 95, Num 14, pp 5387-5388, issn 0022-3654Article

An ab initio determination of the potential-energy surfaces and rotation-vibration energy levels of methylene in the lowest triplet and singlet states and the singlet-triplet splittingCOMEAU, D. C; SHAVITT, I; JENSEN, P et al.The Journal of chemical physics. 1989, Vol 90, Num 11, pp 6491-6500, issn 0021-9606, 10 p.Article

The quartic force field of H₂O determined by many-body methods. II: Effects of triple excitationsBARTLETT, R. J; COLE, S. J; PURVIS, G. D et al.The Journal of chemical physics. 1987, Vol 87, Num 11, pp 6579-6591, issn 0021-9606Article

SUPERCOMPUTERS IN CHEMISTRY. BASED ON A SYMPOSIUM AT THE SECOND CHEMICAL CONGRESS OF THE NORTH AMERICAN CONTINENT (180TH ACS NATIONAL MEETING), LAS VEGAS, NEVADA, AUGUST 26-27, 1980LYKOS P ED; SHAVITT I ED.1981; A.C.S. SYMP. SER.; ISSN 0097-6156; USA; DA. 1981; NO 173; 282 P.Conference Paper