Ab initio calculations on large molecules using molecular fragments. Generalization and characteristics of floating spherical Gaussian basis sets

ChemInform Abstract: AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS. GENERALIZATION AND CHARACTERISTICS OF FLOATING SPHERICAL GAUSSIAN BASIS SETS

10.1002/chin.197712063 ◽

1977 ◽

Vol 8 (12) ◽

pp. no-no

Author(s):

G. M. MAGGIORA ◽

R. E. CHRISTOFFERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Molecular Fragments ◽

Gaussian Basis Sets ◽

Small gaussian basis sets for AB initio calculations on large molecules

Chemical Physics Letters ◽

10.1016/0009-2614(79)80477-7 ◽

1979 ◽

Vol 63 (1) ◽

pp. 145-150 ◽

Cited By ~ 23

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Gaussian Basis Sets ◽

ChemInform Abstract: AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS, POLYPEPTIDES OF GLYCINE

10.1002/chin.197337089 ◽

1973 ◽

Vol 4 (37) ◽

pp. no-no

Author(s):

LESTER L. SHIPMAN ◽

RALPH E. CHRISTOFFERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Fragments ◽

Gaussian basis sets by generator coordinate Hartree–Fock method to ab initio calculations of electron affinities of enolates

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00109-4 ◽

2002 ◽

Vol 587 (1-3) ◽

pp. 9-17 ◽

Cited By ~ 7

Author(s):

R.M.L Savedra ◽

J.C Pinheiro ◽

O Treu Filho ◽

R.T Kondo

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Electron Affinities ◽

Gaussian Basis Sets ◽

Hartree Fock ◽

Generator Coordinate

Ab Initio Calculations on Large Molecules Using Molecular Fragments. Hydrocarbon Characterizations

The Journal of Chemical Physics ◽

10.1063/1.1674599 ◽

1971 ◽

Vol 54 (1) ◽

pp. 239-252 ◽

Cited By ~ 54

Author(s):

Ralph E. Christoffersen ◽

Donald W. Genson ◽

Gerald M. Maggiora

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Fragments ◽

ChemInform Abstract: AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS, LINCOMYCIN MODEL STUDIES

10.1002/chin.197440447 ◽

1974 ◽

Vol 5 (40) ◽

pp. no-no

Author(s):

L. L. SHIPMAN ◽

R. E. CHRISTOFFERSEN ◽

B. V. CHENEY

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Fragments ◽

Large Molecules ◽

Model Studies

Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2004-4322 ◽

2004 ◽

Vol 4 (3) ◽

pp. 481-491 ◽

Cited By ~ 3

Author(s):

Mikhail B. Zuev ◽

Sergey E. Nefediev

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rational Design ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Dipole Polarizabilities

ChemInform Abstract: AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS, UNRESTRICTED HARTREE-FOCK CALCULATIONS ON THE LOW-LYING STATES OF FORMALDEHYDE AND ITS RADICAL IONS

10.1002/chin.197511095 ◽

1975 ◽

Vol 6 (11) ◽

pp. no-no

Author(s):

TIMOTHY D. DAVIS ◽

GERALD M. MAGGIORA ◽

RALPH E. CHRISTOFFERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Radical Ions ◽

Molecular Fragments ◽

Large Molecules ◽

Hartree Fock

Ab initio calculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine

Theoretica Chimica Acta ◽

10.1007/bf00527440 ◽

1973 ◽

Vol 31 (1) ◽

pp. 75-82 ◽

Cited By ~ 14

Author(s):

Lester L. Shipman ◽

Ralph E. Christoffersen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Fragments ◽

Rational Design of atomic Gaussian basis sets for Ab initio Calculations of the dipole polarizabilities and hyperpolarizabilities II. Moderate Size Basis Sets for the First-Row Atoms from B to F

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2004-4323 ◽

2004 ◽

Vol 4 (3) ◽

pp. 493-500 ◽

Cited By ~ 1

Author(s):

Mikhail B. Zuev ◽

Marina Yu. Balakina ◽

Sergey E. Nefediev

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rational Design ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Moderate Size ◽

Dipole Polarizabilities