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1

Computational Techniques in Quantum Chemistry and Molecular Physics ||

Diercksen, G. H. F., Sutcliffe, B. T., Veillard, A.

Year:

1975

Language:

english

File:

PDF, 37.20 MB

english, 1975

2

Computational Techniques in Quantum Chemistry and Molecular Physics || Fundamentals of Computer Hard- and Software in Relation to Quantum Chemical Calculations

Diercksen, G. H. F., Sutcliffe, B. T., Veillard, A.

Year:

1975

Language:

english

File:

PDF, 6.84 MB

english, 1975

3

Computational Techniques in Quantum Chemistry and Molecular Physics || Fundamentals of Computational Quantum Chemistry

Diercksen, G. H. F., Sutcliffe, B. T., Veillard, A.

Year:

1975

Language:

english

File:

PDF, 7.23 MB

english, 1975

4

Origin of the first Hund rule and the structure of Fermi holes in two-dimensional He-like atoms and two-electron quantum dots

Sako, Tokuei, Paldus, Josef, Ichimura, Atsushi, Diercksen, Geerd H F

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2012

Language:

english

File:

PDF, 1.54 MB

english, 2012

5

A comment on several results of CI calculations for H2O

W. Duch, J. Karwowski, G.H.F. Diercksen, S. Rettrup

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 172 KB

english, 1988

6

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. III. Das Cyclopropan (C3H6)

H. Preuss, G. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 127 KB

german, 1967

7

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. I. Das Cyclopentadienylanion (C5H)

H. Preuss, G. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 258 KB

german, 1967

8

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. IV. Das Äthylen (C2H4)

G. Diercksen, H. Preuss

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 184 KB

german, 1967

9

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. II. Das Benzol (C6H6)

G. Diercksen, H. Preuss

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 125 KB

german, 1967

10

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. VI. Das Methan (CH4)

R. Janoschek, G. Diercksen, H. Preuss

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 314 KB

german, 1967

11

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCFMOLC(LCGO) Methode. V. Bindungsbeteiligung der Inneren Elektronen des C-Atoms

H. Preuss, G. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1967

Language:

german

File:

PDF, 218 KB

german, 1967

12

Calculation of double differential cross sections for the interaction of electrons with a water molecule, clusters of water molecules, and liquid water

Long, Keith A., Paretzke, Herwig G., Müller-Plathe, Florian, Diercksen, Geerd H. F.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 982 KB

english, 1989

13

Symmetry-breaking in the independent particle model: nature of the singular behavior of Hartree–Fock potentials

Paldus, Josef, Sako, Tokuei, Li, Xiangzhu, Diercksen, Geerd H. F.

Journal:

Journal of Mathematical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.34 MB

english, 2013

14

Size-extensivity corrections in configuration interaction methods

Duch, Wl̸odzisl̸aw, Diercksen, Geerd H. F.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.25 MB

english, 1994

15

Computational Techniques in Quantum Chemistry and Molecular Physics || Molecular Properties

Diercksen, G. H. F., Sutcliffe, B. T., Veillard, A.

Year:

1975

Language:

english

File:

PDF, 3.14 MB

english, 1975

16

Self-Consistent Perturbation Theory. I. General Formulation and Some Applications

Journal:

The Journal of Chemical Physics

Year:

1966

Language:

english

File:

PDF, 714 KB

english, 1966

17

Confined quantum systems: a comparison of the spectral properties of the two-electron quantum dot, the negative hydrogen ion and the helium atom

Sako, T, Diercksen, G H F

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2003

Language:

english

File:

PDF, 934 KB

english, 2003

18

Angular correlation in He and He-like atomic ions: A manifestation of the genuine and conjugate Fermi holes

Sako, Tokuei, Paldus, Josef, Diercksen, Geerd H. F.

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

19

Interplanar binding and lattice relaxation in a graphite dilayer

Trickey, S. B., Müller-Plathe, F., Diercksen, G. H. F., Boettger, J. C.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 441 KB

english, 1992

20

Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals

Urban, Miroslav, Neogrády, Pavel, Raab, Juraj, Diercksen, Geerd H. F.

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1998

Language:

english

File:

PDF, 129 KB

english, 1998

21

Methods in Computational Molecular Physics ||

Diercksen, G. H. F., Wilson, S.

Year:

1983

Language:

english

File:

PDF, 26.72 MB

english, 1983

22

[NATO ASI Series] Methods in Computational Molecular Physics Volume 293 ||

Wilson, Stephen, Diercksen, Geerd H. F.

Year:

1992

Language:

english

File:

PDF, 40.05 MB

english, 1992

23

Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators

N. Flocke, M. Barysz, J. Karwowski, G. H. F. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 325 KB

english, 1997

24

Symmetric group approach to relativistic CI. I. General formalism

N. Flocke, M. Barysz, J. Karwowski, G. H. F. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 279 KB

english, 1997

25

Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space

N. Flocke, M. Barysz, J. Karwowski, G. H. F. Diercksen

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 183 KB

english, 1997

26

SCF MO LCGO studies on hydrogen bonding.: The system (H2OHOH2)+

Wolfgang P. Kraemer, Geerd H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1970

Language:

english

File:

PDF, 337 KB

english, 1970

27

SCF MO LCGO studies of hydrogen bonding: The hydrogen fluoride dimer

Geerd H.F. Diercksen, Wolfgang P. Kraemer

Journal:

Chemical Physics Letters

Year:

1970

Language:

english

File:

PDF, 318 KB

english, 1970

28

The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C6H4F2

W. von Niessen, G.H.F. Diercksen, L.S. Cederbaum

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 451 KB

english, 1977

29

SF6: large scale AB initio calculations and the assignment of the photoelectron spectrum

W. Von Niessen, W.P. Kraemer, G.H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 401 KB

english, 1979

30

Electric properties of negative ions: Dipole polarizability of the chloride ion

Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 700 KB

english, 1981

31

Unlinked cluster effects in limited CI calculations of molecular properties

Geerd H.F. Diercksen, Wolfgang P. Kramer, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 427 KB

english, 1981

32

Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH

Geerd H.F. Diercksen, Vladimir Kellö, Andrzej J. Sadley

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 538 KB

english, 1983

33

The structure of Si2C and Si3

Geerd H.F. Diercksen, N.E. Grüner, Jens Oddershede, John R. Sabin

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 304 KB

english, 1985

34

Multipole moments and polarizabilities of CH4

Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 527 KB

english, 1985

35

Cross sections for rotational excitation of ammonia colliding with helium and hydrogen

Gert Due Billing, Geerd H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 344 KB

english, 1985

36

Photoionization of carbon disulfide: theoretical studies of outer-valence-shell partial cross sections

G.H.F. Diercksen, M.R. Hermann, B.W. Fatyga, P.W. Langhoff

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 647 KB

english, 1986

37

Multipole polarizabilities of Ar

Ivan Cernusak, Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 611 KB

english, 1986

38

On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F−

I. Černušák, G.H.F. Diercksen, M. Urban

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 632 KB

english, 1986

39

Second-order electric properties of the X 1Σ+ state of AlH

Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 477 KB

english, 1987

40

Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+

Pekka Pyykkö, Geerd H.F. Diercksen, Florian Müller-Plathe, Leif Laaksonen

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 383 KB

english, 1987

41

Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction

Miroslav Urban, Vladimir Kellö, Ivan Černušák, Jozef Noga, Geerd H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 600 KB

english, 1987

42

Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2

P. Pyykkö, G.H.F. Diercksen, 'F. Müller-Plathe, L. Laaksonen

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 278 KB

english, 1987

43

A study of the performance of high-level correlated methods: The energy, dipole moment, and polarizability functions of CO

Vladimir Kellö, Jozef Noga, Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 517 KB

english, 1988

44

Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF

Geerd H.F. Diercksen, Andrzej J. Sadlej, Dage Sundholm, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 523 KB

english, 1988

45

Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces

Vladimir Špirko, Geerd H.F. Diercksen, Andrzej J. Sadlej, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 645 KB

english, 1989

46

Polarisabilities of triply bonded molecules: The 14- and 26-electron systems CN−, N2, HCN, C2H2, C2N2, HC3N and C4H2

P.W. Fowler, G.H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 598 KB

english, 1990

47

Computational implementation of the polarization propagator method

G.H.F. Diercksen, N.E. Grüner, Jens Oddershede

Journal:

Computer Physics Communications

Year:

1983

Language:

english

File:

PDF, 915 KB

english, 1983

48

Invariance properties of the moments of the hamiltonian matrix as a test of the correctness of configuration interaction programs

Geerd H.F. Diercksen, Jacek Karwowski

Journal:

Computer Physics Communications

Year:

1987

Language:

english

File:

PDF, 530 KB

english, 1987

49

The formal specification of abstract data types and their implementation in Fortran 90: implementation issues concerning the use of pointers

D. Maley, P.L. Kilpatrick, E.W. Schreiner, N.S. Scott, G.H.F. Diercksen

Journal:

Computer Physics Communications

Year:

1996

Language:

english

File:

PDF, 1.00 MB

english, 1996

50

Wellenmechanische Absolutrechnungen an Acetylen und einfach halogensubstituierten Acetylenen

J. Haase, R. Janoschek, H. Preuss, G. diercksen

Journal:

Journal of Molecular Structure

Year:

1969

File:

PDF, 355 KB

1969