Publications of Dr.  V.G. Zakrzewski

1976

V.G. Zakzhevskii, N.M. Klimenko, O.P. Charkin
The Program on Transformation of Canonical MOs to Localized by Boys' Method.
 Zhurnal Structurnoi Khimii (Russian J. Struct. Chem.). 17,  No.2, 545-546, (1976)

V.G. Zakzhevskii, O.P. Charkin, A.E. Smolyar, T.S. Zyubina, N.M. Klimenko
 Localized Molecular Orbitals and the Nature of Bonding in the Fluorides
of Halogens and Inert Gases Compounds.
Zhurnal Strukturnoi Khimii (Russian J. Struct. Chem). 17, No.5, 763-774, (1976)

1977

T.S. Zyubina, V.G. Zakzhevskii, O.P. Charkin
The Service Program to IBMOL-5.
Zhurnal Strukturnoi Khimii (Russian J. Struct. Chem). 18, No.5, 744-746 (1977)
 

1979

V.G. Zakzhevskii, O.P. Charkin.
 The Program for Four-index Transformation of the Two-electron Integrals
from Atomic to Molecular Basis Set.
Zhurnal Strukturnoi Khimii (Russian J. Struct. Chem.) 20, No.2 364-365, (1979)

V.G. Zakzhevskii, O.P. Charkin
The Program for Calculation of Vertical Ionization Potentials by the Green Function Method.
Zhurnal Strukturnoi Khimii (Russian J. Struct. Chem) 20, No.2, 365-367, (1979).

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin, K.V. Bozhenko, N.M. Klimenko
Ab initio Study of Structure and Stability of LiBeH3, LiBeF3 and LiNO3 Molecules.
Zhurnal Neorganicheskoi Khimii (Russian J. Inorg. Chem)
24, No.12, 3171-3176, (1979)
 

1980

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin
Ab initio Investigation of Structure and Stability of LiBeF3 Molecule
Chem. Phys. Lett. 70, No.1, 147-150, (1980).

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin.
Ab initio Study of Structure and Stability of the Non-rigid LiBF3 Molecule.
Zhurnal Neorganicheskoi Khimii (Russian J. Inorg. Chem.) 25, No.5, 1171-1175, (1980).

A.I. Boldyrev, V.G. Solomonik, V.G. Zakzhevskii,O.P. Charkin.
Ab Initio Study of the Geometrical Structure, Force Field and Frequences of Normal Modes of Li2F2 Molecule.
Zhurnal Neorganicherskoi Khimii (Russian J. Inorg. Chem.) 25, No.9, 2307-2312, (1980).

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin
Ab Initio Calculation of Structure and Stability of the Non-Rigid LiBF4 Molecule.
Chem. Phys. Lett. 73, No.1, 54-57, (1980)

A.I. Boldyrev, V.G. Solomonik, V.G. Zakzhevskii, O.P. Charkin
Ab Initio Calculations of the Structure, Force Field and Frequences of Normal Modes of Li2F2 Molecule.
Chem. Phys. Lett. 73, No.1, 58-61, (1980)

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin
Theoretical Study of Structure and Stability of LiPO3 Molecule.
Zhurnal Neorganicheskoi Khimii (Russian J. Inorg. Chem.) 25, No.10, 2614-2618, (1980).
 

1981

V.G. Zakzhevskii, A.I. Boldyrev, O.P. Charkin.
Theoretical Calculations of the Complexation Energie of Fluorides of the Type LMXk+1.
Chem.Phys.Lett., 81, No.1, 93-97, (1981).

L.P. Sukhanov, A.I. Boldyrev, V.G. Zakzhevskii, O.P. Charkin.
Theoretical Study of the Structural Non-Rigidity Followed by Destruction of the Anion in Complex Li_2BeH_4 Molecule.
Zhurnal Neorganicheskoi Khimii (Russian J. Inorg. Chem.),  26,  No.3, 569-573, (1981).

L.P. Sukhanov, A.I. Boldyrev, V.G. Zakzhevskii, O.P. Charkin
Theoretical Study of Structural Non-Rigidity and Nonclassical Rearrangement of the Complex $Li_{2}BeH_{4}$ Molecule.
Chem. Phys. Lett. {\bf 79}, No.3, 421-426, (1981).

L.P. Sukhanov, A.I. Boldyrev, V.G. Zakzhevskii, O.P. Charkin.
Ab Initio Calculations of the Force Field and Frequences of Normal Modes of LiBeH_3  Complex Molecule.
Optika i spektroscopiya (Russian Optics and Spectrosc.)  81, No.5, 798-804, (1981).

1982

A.I. Boldyrev, V.G. Zakzhevskii, O.P. Charkin.
Electron Structure of Complex Fluorides by Ab Initio Calculations.
Koordinatsionnaya Khimia (Russian Coord. Chem.) 8, No.4, 437-444, (1982).

T.S. Zyubina, A.S. Zyubin, O.P. Charkin, V.G. Zakzhevskii.
Ab Initio Calculation of Structure and Stability of AlOB-BAlO-AlBO and BBO-BOB Suboxides.
Zhurnal Neorganicheskoi Khimii (Russian J. Inorg. Chem.) 27, No.3, 558-564, (1982).

V.G. Zakzhevskii, O.P. Charkin.
Theoretical Study of the Isomerization of B2H4, AlH2BH2, Al2H4 and Al2F4 Systems Followed
by Reorganization of Covalent X2M-MX2 Bond Into Coordination Bond M+[MX4]-.
Koordinatsionnaya Khimiya (Russian Coord. Chem.), 8, No.7, 759-766, (1982).

N.M. Klimenko, O.P. Charkin, V.G. Zakzhevskii.
The Gaseous Complex Formation Energies of MF-k+1 Anions, MLi+k+1 Cations and
Their Salts by Quantum Chemical Calculations.
Koordinatsionnaya Khimiya (Russian Coord. Chem.), 8, No.7, 903-912, (1982).

K.V. Bozhenko, N.M. Klimenko, V.G. Zakzhevskii, O.P. Charkin.
Theoretical Study of the Structure and Stability of H-(Be)n-H and H-(Be)n Linear Oligomers.
Zhurnal Neorganicheskoi Chimii (Russian J. Inorg. Chem.), 27, No.11, 2737-2742, (1982).

A.I. Boldyrev, V.G. Zakzhevskii, O.P. Charkin.
Ab Initio Study of Intramolecular Rearrangements and the Nature of Bariers in SH6 and SF6 Molecules.
Zhurnal Strukturnoi Chimii (Russian J. Struct. Chem.) 23, No.6, 330-334, (1982).

V.G. Zakzhevskii, O.P. Charkin.
Theoretical Study of the Isomerization of the M2X4 (M=B,Al; X=H,F) Molecules.
Chem.Phys.Lett. 90, No.2, 117-120, (1982). 1983

Yu.B. Kirillov, N.M. Klimenko, V.G. Zakzhevskii, O.P. Charkin.
Ab Initio Calculations on the Nature of Bonding in Complex Borohydrides of Berillium and Magnesium.
Zhurnal Strukturnoi Chimii (Russian J. Strust. Chem.), 24, No.3, 158-161, (1983).

1986

D.K. Danovich, V.G. Zakzhevskii, V.K. Voronov.
The Program for Computer Molecular Structure Calculations by Paramagnetic Contributions Technique.
Zhurnal Strukturnoi Chimii (Russian J. Struct. Chem.) 27, No.2, 164-166, (1986).

L.E. Protasova, O.Yu. Dolgunicheva, V.G. Zakzhevskii, D.D. Chuvashev.
Electronic Structure and Electrochemical Properties of 3-Amino-2-Cyclohexene-1-Thione.
Zhurnal Obschei Chimii (Russian J. Gen. Chem.) 56, No.8, 1877-1884, (1986).

L.E. Protasova, O.Yu. Dolgunicheva, V.G. Zakzhevskii, M.G. Voronkov.
An MNDO Study of the Electronic Structure of 3-Amino-2-Cyclohexene -1-Thione and its Prototropic Forms.
Doklady of the Academy of Sciences of the USSR, 284, No.1, 137-141, (1986).

D.K. Danovich, V.K. Voronov, V.G. Zakzhevskii, E.S. Domnina.
Quantum Chemical Study of the Geometry of 1-Vynilimidazole.
Zhurnal Strukturnoi Chimii (Russian J. Struct. Chem.), 27, No.4, 175-176, (1986).

1987

G.W. Ratovski, D.D. Chuvashev, V.G. Zakzhevskii.
Quantum Chemical Calculation of the Energies and Spectroscopic Characteristics of Conformers and Derivatives of Phenylphosphine.
Zhurnal Obschei Chimii (Russian J. Gen. Chem.), 57, No.4, 907-916, (1987).

L.E. Protasova, O.Yu. Dolgunicheva, D.D. Chuvashev, V.G. Zakzhevskii, M.G. Voronkov.
The Interrelations Between Electronic Structure and Geometrical Structure of Enaminothiones.
Doklady of the Academy of Sciences of the USSR. 292, No.6, 1430-1433, (1987).

N.M. Vitkovskaya, T.E. Moskovskaya, V.G. Zakzhevskii, B.A. Trofimov.
Theoretical Study on the Structure of Alkali Metals Acetylides and Carbides.
Izvestiya of the Academy of Sciences USSR, ser. khim. No.12, 2777-2780, (1987).

D.K. Danovich, V.K. Voronov, V.G. Zakzhevskii, L.V. Baikalova
Quantum Chemical Investigation of the Electronic and Geometrical Structure of 1-Vinylimidazole Derivatives.
Izvestiya of the Academy of Sciences USSR, ser. khim. No.9, 2001-2004, (1987).

1988

D.K. Danovich, V.G. Zakzhevskii, V.K. Voronov, E.S. Domnina.
The Calculation of the Ionization Energies by the Green Function Method in the Semiempirical AM1 Approximation.
Doklady of the Academy of Sciences USSR, 300, No.4, 879-882, (1988).

V.G. Zakzhevskii, D.K. Danovich.
Calculated Characteristic Features of the Azoles Photoelectron spectra.
in: "Molecular Structure and Properties", ed. K.S.Krasnov, Ivanovo.-Khim.-Technol.-Inst., 1988, Ivanovo, USSR pp.12-20.

1989

O.Yu. Dolgunicheva, L.E. Protasova D.D. Chuvashev, V.G. Zakzhevskii, V.B. Mantzivoda.
The Protonation of 3-Amino-2-Cyclohexene-1-Thiones.
Zhurnal Obschei Chimii (Russian J. Gen. Chem.), 59, No.1, 185-190, (1989).

V.V. Sliznev, V.G. Solomonik, V.G. Zakzhevskii
Structure and Stability of LiAX2 (A=B,Al; X=H,F) Molecules Calculated with the Use of Electron Correlation.
Zhurnal Neorganicheskoi Chimii (Russian J. Inorg. Chem.), 34, No.3, 549-555, (1989).

V.G. Zakzhevskii, D.K. Danovich.
The Green Function Method Realization for PES Calculations within the Semiempirical MNDO and AM1 Approximations.
Zhurnal Strukturnoi Chimii (Russian J. Struct. Chem.), 30, No.3, 137-139, (1989).

V.G. Zakzhevskii, A.I. Boldyrev.
The Role of Electron Correlation in Estimation of Superhalogens Electron Affinities.
Zhurnal Neorganicheskoi Chimii (Russian J. Inorg. Chem.), 34, No.6, 1368-1370, (1989).

D.K. Danovich, V.G. Zakrzewski, E.S. Domnina.
AM1 Outer Valence Green Function Ionization Energies of the Azoles.
J. Mol. Struct. (Theochem), 187, 297-306, (1989)

D.K. Danovich, V.G. Zakrzewski, E.S. Domnina.
Ionization Energies of Azines from Green Function Method in Semiempirical AM1 Approximation.
J. Mol. Struct. (Theochem), bf 188}, 159-166, (1989)

D.K. Danovich, V.G. Zakzhevskii, V.K. Voronov, E.S. Domnina.
The Calculation of the Azoles Photoelectron Spectra within the Semiempirical AM1 Outer Valence Green Function Approximation.
Theoreticheskaya i Experimentalnaia Khimiia (Russian Teor. Expt. Chem.) 25, No.6, 716-719, (1989).

1990

V.G. Zakzhevskii, A.I. Boldyrev.
The Upper Ionization Potentials of Anions Calculated by the Green Function Method.
Zhurnal Neorganicheskoi Chimii (Russian J. Inorg. Chem.), 35, No.3, 711-714, (1990).

V.G. Zakzhevskii.
The Programs for the Nonempirical Calculation of Photoelectron Spectra.
Zhurnal Structurnoi Chimii (Russian J. Struct. Chem.),  31, No.4, 138-141, (1990).

V.G. Zakrzewski, A.I. Boldyrev.
The Upper Ionization Potentials of F-, LiF-2, BeF-3, BO-2, AlO-2 and NO-3 Ions Calculated by Green's Function Method.
J. Chem. Phys. 93, No.1, 657-660, (1990).

D.K. Danovich, V.K. Turchaninov, V.G. Zakrzewski.
OVGF AM1 Calculations on the Ionization Energies of Pyridine Derivatives.
J. Mol. Struct. (Theochem) 209, 77-87, (1990).

V.G. Zakzhevskii.
Caculation of Ionization Potentials of Simple Halides by the Green Function Method.
in: Molekulyarnaia Struktura. ed. K.S.Krasnov, Ivanov.-Khim.- Tekhnol. Inst., Ivanovo, 1990, USSR, pp. 27-31.

V.G. Zakzhevskii.
Peculiarities of Theoretical Description for Potentials of Lithium Fluoride Molecule Ionization and Affinity of the Fluorine Atom to Electrons.
Teor. Exp. Khim. (Russ.) 26, No.6, 723-726 (1990)

Yu. N. Mordvintsev, A.V. Kondratenko, V.G. Zakzhevskii, E.S Fomin.
Higly Excited Ionized Vibronic States of Hydrogen Fluoride molecule According to Hartree-Fock-Roothaan, Configuration Interaction and
One-Particle Green Function Quantum Chemical Methods.
Opt. Spektrosk. (Russ.) 69, No. 4, 765-769, (1990).

1991

V.G. Zakzhevskii.
Theoretical Calculation of the Photoelectron Spectrum of the N2S Molecule by the Green Function Method.
Zhurnal Neorganicheskoi Chimii (Russian J. Inorg. Chem.) 36, No.9, 2320-2324, (1991).

V.K. Turchaninov, D.K. Danovich, A.F. Ermikov, V.G. Zakzhevskii, L.A. Es'kova.
The Interpretation of Photoelectron Spectra in Terms of Semi-Empirical AM-1 Method. 1. Nitroazoles.
Izvestiia Acad. Sci. ser. khim. (Russ), No. 11, 2503-2507 (1991).

1992

G.V. Ratovskii, D.D. Chuvashev, L.M. Sergienko, O.Yu. Dolgunicheva and V.G. Zakzhevskii
Spectral and Quantum Chemical Study of the pi-Acceptor Action of Phosphrous Containing Groups.
Zhurnal Obschei Chimii (Rus. J. Gen. Chem.), 62, No.8, 1797-809 (1992)

A.F. Ermikov, V.K. Turchaninov, V.G. Zakzhevskii, L.V. Baikalova.
The Interpretation of Photoelectron Spectra in Terms of Semi-Empirical AM-1 Method. 3. 2-substituted benzimidazoles.
Izvestiia Russ. Acad. Sci. ser. khim.(Russ), No. 4, 880-883 (1992).

V.G. Zakrzewski, W. von Niessen, A.I. Boldyrev, P. von Rague Schleyer,
Green Function Calculations of Ionization Energies of Hyperalkali Molecules.
Chem. Phys. Lett. 197, No.1,2, 195-199, (1992)

W. von Niessen, V.G. Zakrzewski,
Complex electron affinity processes and ionization in the clusters Si3-Si10.
Ber. Bunsenges. Phys. Chem., 96, No.9, 1228-32 (1992)

M. Ohno, W. von Niessen, V.G. Zakrzewski.
Green Function Calculation of the Valence Photoemmision Spectra of PF3 and NiPF3.
J. Chem. Phys. 97, 6953-57 (1992)

1993


V.G. Zakrzewski, W. von Niessen
Vectorizable algorithm for Green function and many-body pertubation methods.
J. Comput. Chem. 14, 13, (1993)

W. von Niessen, V.G. Zakrzewski,
Complex electron affinity processes and ionization in the clusters Si3-Si10.
J. Chem. Phys. 98 1271-78 (1993)

V.G Zakrzewski, W. von Niessen, A.I. Boldyrev and P. von Rague Schleyer
Green Function Calculation of Ionization Energies of Hypermetallic Molecules
Chem. Phys., 174, 167-176 (1993)

1994

V.G Zakrzewski and W. von Niessen
Structures, stabilities and Adiabatic Ionization and Electron Affinity Energies of Small Sulfur Clusters S3 - S5
Theor. Chim. Acta 88, 75-96 (1994)

A. I. Boldyrev, J. Simons, V.G. Zakrzewski and W. von Niessen
Vertical and Adiabatic Ionization Energies and Electron Affinities
of New SinC and SinO (n=1--3) Molecules.
J. Phys. Chem., 98 1427-35 (1994)

O. Smardzic, E. Weigoldt, W. von Niessen, V.G. Zakrzewski and M.J. Brunger
Electron Momentum Spectroscopy of Methylamine.
Chem. Phys., 182, 361-73 (1994)

S.W. Braidwood, M.J. Brunger, E. Weigold, W. von Niessen and V.G. Zakrzewski.
Study of the Valence Electronic Structure of the Diene Class of Compounds
by Electron Momentum Spectroscopy and Green Function Methods: I.1,2--Propadiene.
J. Phys. B: At. Mol. Opt. Phys, 27, 2075-87 (1994)

1994

V.G. Zakrzewski and J.V. Ortiz
Electron propagator Theory of ZnCH3, Zn(CH3)2 and Related Ions.
J. Chem. Phys., 100, 6508-13 (1994)

J.V. Ortiz and V.G. Zakrzewski
Electron Binding Energies of Linear C3, C5, C7 and C9 Clusters.
J. Chem. Phys., 100, 6614-19 (1994)

V.G. Zakrzewski and J.V. Ortiz
Vertical Ionization Energies of Cubane
Chem. Phys. Lett., 230, 313--316 (1994)

V.G. Zakrzewski and J.V. Ortiz
Semidirect Algorithms in Electron Propagator Calculations
Int. J. Quant. Chem., S28, 23-27 (1994)

1995

V.G. Zakrzewski and J.V. Ortiz
Semidirect Algorithms for Third Order Electron Propagator Calculations
Int. J. Quant. Chem., 53, 583--590 (1995)

V.G. Zakrzewski and J.V. Ortiz
Electron Propagator Calculations on Linear and Branched Carbon Cluster Dianions
J. Chem. Phys., 102, 294-300 (1995)

V.G. Zakrzewski and J.V. Ortiz
Electron Propagator Theory of ZnC5H5, Zn(C5H5)2 and Related Ions.
J. Phys. Chem., 98 13198--13202 (1995)

1996

V.G. Zakrzewski, J,V, Ortiz, J.A. Nichols, D. Heryadi, D.L. Yeager, J.T. Golab,
Comparison of Perturbative and Multiconfigurational
Electron Propagator Methods Int. J. Quant. Chem., 60, 29-37, (1996).

V.G. Zakrzewski, O. Dolgounitcheva and J.V. Ortiz
A Direct Algorithm for the Random Phase Approximation.
Int. J. Quant. Chem. S30, 29--35, (1996)

V.G. Zakrzewski and J.V. Ortiz,
Dichlorobenzene Ionization Energies.
J. Phys. Chem., 100, 13979-13984, (1996)

V.G. Zakrzewski and J.V. Ortiz,
Mono--Chlorobenzene Ionization Energies.
J. Mol. Structure (Theochem), 388, 351--357 (1996)

J.V. Ortiz and V.G. Zakrzewski,
A Test of Partial Third Order Electron Propagator Theory: Vertical Ionization Energies of Azabenzenes.
J. Chem. Phys., 105, 2762--2769 (1996)

V.G. Zakrzewski, O. Dolgounitcheva, and J.V. Ortiz,
Electron Binding Energies of TCNQ and TCNE.
J. Chem. Phys., 105, 5872--5877 (1996)

V.G. Zakrzewski, O. Dolgounitcheva, and J.V. Ortiz,
Ionization Energies of Anthracene, Phenathrene, and Naphthacene.
J. Chem. Phys., 105, 8748--8753 (1996)

1997

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz,
Hydroxide Attack on Acetelene: Theoretical Structures and Energies.
J. Phys. Chem. A, 101, 1758--1762 (1997)

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz,
Comparison of Electron Propagator Methods for Calculating Electron Detachment Energies of Anions.
Int. J. Quant. Chem., 65, 463--9 (1997).

M. Ohno, V.G. Zakrzewski, J.V. Ortiz, and W. von Niessen,
Theoretical Study of Ionization Energies and Electron Affinities of Linear C2n+1 (n = 1-6) Clusters.
J. Chem. Phys., 106 , 3258--3269 (1997)

J.V. Ortiz, V.G. Zakrzewski, and O. Dolgounitcheva,
One--Electron Pictures of Electronic Structure: Propagator Calculations of Photoelectron Spectra of Aromatic Molecules.
in Conceptual Trends in Quantum Chemistry, Vol. 3 465--517, E.S. Kryachko ed., Kluwer, Dordrecht, 1997.

V.G. Zakrzewski, O. Dolgounitcheva, and J.V. Ortiz,
Ionization Energies of Benz[a]pyrene and Benz[e]pyrene.
J. Chem. Phys., 107, 7906--11 (1997).

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz,
Ionization Energies of Acridine, Phenazine and Diazaphenanthrenes,
J. Phys. Chem., 101, 8554--64 (1997).

1998

O. Dolgounitcheva, V.G. Zakrzewski and J.V. Ortiz,
Structure, Bonding and Energetics of C72- Isomers,
J. Chem. Phys. 109, 87-93 (1998).

J.A. Montgomery, Jr. M.J. Frisch, J.W. Ochterski, G.A. Peterson, V.G. Zakrzewskii, and K. Raghavachari
Comment on "Assesment of complete basis set methods for calculation of enthalpies of formation"
J. Chem. Phys., 108, 692 (1998)

1999

V.G. Zakrzewski,  O.  Dolgounitcheva,  and J.V. Ortiz
Improved Algorithm for Renormalized Electron Propagator Calculations.
Int. J. Quant. Chem., 75, 607-614  (1999)

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz
Anionic and Neutral Complexes of Uracil and Water.
J. Phys.  Chem., 103,  7912-7917  (1999)

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz
Structures and Ellectron Detachment Energies iof Uracil Anions.
Chem. Phys. Lett., 307, 220-226 (1999)

O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz
Ground State and Vertical Detachment Energy of Icosahedral and D5h  Al- 13.
J. Chem. Phys., 111,  10762-10765 (1999)
 

Software


 Gaussian 94, Revision D.4, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery,
K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski,
B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong,
J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees,
J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
 

Details

Contribution to Gaussian 94 code consists from making possible for the integral
transformation code (L804) to store transformed integrals for the closed shell case
in a form of upper triangle but compressed by symmetry of the molecule.
Abelian groups are used. These integrals are used in electron propagator code
(L908) which computes ionization energies and electron affinities using
approximation known in literature as  Outer Valence Green Function  (OVGF)
approximation.

Gaussian 98, (Revision A.2) M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann,
J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas,
J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford,
J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck,
K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko,
P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle,
and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
 

Details

Contribution to Gaussian 98 consists from:
1. More general modification of integral transformation code (L804)
     to provide possibility of storage of transformed integrals in the usual for Gaussian family of codes
    form  of  so called "buckets"  (i.e. sorted by types  <ij||kl>,  <ij||ka>, <ij||ab>,  ...)
    compressed by symmetry  (Abelian groups are used).  Development of new technology
    to handle symmetry compressed buckets of integrals, i.e. development of a large set of
    routines to expand index compressed buckets, permute indices,  to run different types
    of contractions  which are present in the methods based on Many Body Perturbation
    theory, including  Coupled Cluster  and Propagator type methods.
2. General overhaul of Gaussian Post SCF part of the code (L913) to employ molecular symmetry.
     The result of this work is that calculations with methods   taking  into account
     electron correlation  like MP3,  MP4, CISD, QCISD, CCSD, QCISD(T), CCSD(T) are perfomed
     with the use of molecular symmetry. This leads to a considerable reduction of computing time.