Scientific Commons: ISAIAH SHAVITT

Multi-state Multireference RayleighÃ¢Â€Â“SchrÃƒÂ¶dinger Perturbation Theory for Mixed Electronic States: Second and Third Order (2002)

Isaiah Shavitt

The formalism for multi-state multireference configuration-based Rayleigh-SchrÃƒÂ¶dinger perturbation theory and procedures for its implementation for the second-order and third-order energy...

ZWITTERIONS AND CAGES: NEW RESULTS FOR NEUTRAL AND PROTONATED WATER CLUSTERS (2001)

Kuo, Jer-Lai, Ciobanu, Cristian V., Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

$^{a}$Shannon McDonald, Lars Ojam\""ae and Sherwin J. Singer, J. Phys. Chem. A 102, 2824 (1998) $^{b}$Jer-Lai Kuo, James V. Coe, Sherwin J. Singer, Yehuda B. Band, and Lars Ojam\""ae, J. Chem. Phys....

THEORETICAL RESULTS FOR $(H_{2}O)_{n}H^{+}$ AND $(H_{2}O)_{n}$: QMC FOR $H_{5}O_{2}^{+}$, GRAPH THEORETICAL ENUMERATION OF DISTINCT HYDROGEN-BONDED ARRANGEMENTS, COMPACT TO EXTENDED PHASE TRANSITIONS IN $(H_{2}O)_{n}H^{+}$ (1997)

Singer, Sherwin J., Ojamäe, Lars, Shavitt, Isaiah

Author Institution: Department of Chemistry, Ohio State University

HYDRATED PROTON CLUSTERS (1996)

Ojamäe, Lars, Singer, Sherwin J., Shavitt, Isaiah

Author Institution: Department of Quantum Chemistry, Uppsala University; Department of Chemistry, Ohio State University

VIBRATIONAL SPECTRA OF THE $H_{5}{O_{2}}^{+}$ COMPLEX FROM THEORETICAL CALCULATIONS (1995)

Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Author Institution: The Ohio State University, Columbus, OH 43210 (email to L.O.: lars@sodium.mps.ohio-state.edu)

Active Space Requirements for State Specific MRPT and MRAQCC Methods (1994)

Gawboy, Galen F., Shavitt, Isaiah

Author Institution: Departments of Chemistry and The Laser Spectroscopy Facility, The Ohio Stale University

{AB INITIO} DIPOLE MOMENT SURFACE OF $H_{2}O$ (1994)

Kedziora, G. S., Shavitt, Isaiah

Author Institution: Department of Chemistry, The Ohio State University

A Systematic Investigation of the Active Space Requirements for the Computation of Accurate Spectroscopic Constants for State Specific Multireference Perturbation Theory (1993)

Gawboy, Galen F., Shavitt, Isaiah

$^{1}$ I. Shavitt, E. A. Stahlberg, International Sanibel Symposium on Atomic, Molecular, and Condensed Matter Theory, St. Augustine, Florida, March 1992.

Ab Initio Calculations of the Ground State of Boranes---Equilibrium Geometries and Vibrational $Frequencies^{1}$ (1993)

Huang, Weigang, Shavitt, Isaiah

$^{1.}$ This work was supported by a grant of computer resources from the Ohio Supercomputer Center. $^{2.}$ T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989).

The $\tilde{A} \leftrightarrow \tilde{X}$ Transitions of $MgC_{5}H_{5}$ and $ZnC_{5}H_{5}$, Are They Charge Transfer or ns $\leftrightarrow$ np Excitations? (1992)

Gawboy, Galen F., Miller, Terry A., Shavitt, Isaiah

1. E. J. Robles, A.M. Ellis, and T.A. Miller, J. Chem. Phys., (accepted). 2. E. J. Robles, A.M. Ellis, and T.A. Miller, J. Chem. Phys., (accepted).

An ab initio Study of the $\tilde{X}(^{2}A_{1}$) and $\tilde{A}(^{2}E$) States of $MgCH_{3}$ and $ZnCH_{3}$ (1992)

Gawboy, Galen F., Miller, Terry A., Shavitt, Isaiah

1. E. J. Robles, A. M. Ellis, and T. A. Miller, Chem. Phys. Letters. 178 , 185--191, (1991). 2. T. Cemy, J. M. Williamson, E. J. Robles, X. Q. Tan, D. Cullin, A. M. Ellis, and T. A. Miller, $47^{th}$...

AB INITIO STRUCTURES AND VIBRATIONAL SPECTRA OF $C_{7}$ AND $C_{8}$ (1992)

Ewing, D. W., Shavitt, Isaiah

1. J. Kurtz and L. Adamowicz, Astrophys. J. 370, 784 (1991).

ELECTRONIC STRUCTURE OF HCCO RADICAL (1991)

Kim, Kyungsun, Shavitt, Isaiah

Author Institution: Department of Chemistry, The Ohio State University

AN AB INITIO METHODOLOGICAL STUDY OF THE STRUCTURES AND EXCITATION ENERGIES OF THE ($n, \pi^{*}$) STATES OF $N_{2}H_{2}$ (1991)

Kim, Kyungsun, Shavitt, Isaiah, Del Bene, Janet E.

$^{1}$Janet E. Del Bene, Kyungsun Kim, and Isaiah Shavitt, Can. J. Chem., in press(1991).""

AN ab initio STUDY OF $n\rightarrow\pi^{*}$ TRANSITION ENERGIES IN HYDROGEN-BONDED COMPLEXES (1991)

Del Bene, Janet E., Stahlberg, E. A., Shavitt, Isaiah

Author Institution: Department of Chemistry, Youngstown State University; Department of Chemistry, The Ohio State University

HIGH QUALITY $CH_{2}$ POTENTIAL ENERGY SURFACES (1987)

Comeau, Donald C., Shavitt, Isaiah

$^{1}$ A. R. W. McKellar, P. R. Bunker, T. J. Sears, K. M. Evenson, R. J. Saykally and S. R. Langhoff, J. Chem. Phys, 79, 5251 (1983).

STEREOMUTATION OF METHANE (1987)

Pepper, Melanie J. M., Shavitt, Isaiah

$^{1}$ P. von R. Schleyer, private communication.

USING ENERGY DERIVATIVES TO FIND STATIONARY POINTS OF POTENTIAL ENERGY SURFACES (1986)

Comeau, Donald C., Zellmer, Robert J., Shavitt, Isaiah

Address: Department of Chemistry, The Ohio State University, Columbus OH 43210

THE ELECTRONIC STRUCTURE OF $C_{4}{^{\ast}}$ (1984)

Wang, Z. Z., Diffenderfer, R. N., Shavitt, Isaiah

$^{1}$ R.A. Whiteside, R. Krishnan, D.J. Defrees, J.A. Pople, and P.v.R. Schleyer, Chem. Phys. Letters 78, 538 (1981). $^{\ast}$ Supported in part by the U.S. National Science Foundation under Grant...

THE CONVERGENCE PROPERTIES OF MR-CI ENERGIES (1983)

Brown, F. S., Shavitt, Isaiah, Shepard, Ron

Author Institution: Department of Chemistry, The Ohio State University; Chemistry Division, Argonne National Laboratory

THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE (1983)

Diffenderfer, R. N., Shavitt, Isaiah

Author Institution: Department of Chemistry, The Ohio State University

AB INITIO POTENTIAL, CURVE CALCULATIONS ON THE $X^{1}\Sigma^{-}_{g}$ STATE OF $O_{2}$ (1982)

Brown, Farrell B., Shavitt, Isaiah, Shepard, R., Lischka, H.

The ground state $X^{3}{\Sigma_{g}}^{-}$ potential curve of the oxygen molecule has been investigated using multi-configuration self-consistent field (MCSCF) and configuration interaction (CT)...

THE QUARTIC FORCE FIELD OF $H_{2} O$ DETERMINED BY MANY-BODY METHODS THAT INCLUDE QUADRUPLE EXCITATION EFFECTS (1979)

Bartlett, R. J., Shavitt, Isaiah, Purvis, G. D.

Author Institution:

CYCLOPROPENYL CATION: A PROTOTYPE AROMATIC SYSTEM (1976)

Liskow, Dean, Shavitt, Isaiah

Author Institution: Battelle Columbus Laboratories

AVERAGE AND DIRECTIONAL COMPTON PROFILES OF $H_{2}O$ FROM SCF AND CI WAVEFUNCTIONS. (1976)

Palalikit, Surat, Shavitt, Isaiah

Author Institution: Department of Chemistry, The Ohio State University

AB INITIO SCF STUDIES ON THE GROUND AND EXCITED STATES OF $SO_{2}$ (1976)

Lindley, D. D., Hsu, H. L., Pitzer, Russell M., Shavitt, Isaiah

Author Institution: Department of Chemistry, The Ohio State University