Almlöf, Jan: search on Z-Library

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1

Laplace transform techniques in Mo̸ller–Plesset perturbation theory

Häser, Marco, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 662 KB

english, 1992

2

General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties

Almlöf, Jan, Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 984 KB

english, 1990

3

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

Almlöf, Jan, Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 897 KB

english, 1987

4

A reaction surface Hamiltonian treatment of the double proton transfer of formic acid dimer

Shida, Norihiro, Barbara, Paul F., Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.09 MB

english, 1991

5

The electronic and molecular structure of ferrocene

Park, Changyok, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 604 KB

english, 1991

6

Basis set effects in Hartree–Fock studies on aromatic molecules: Hartree–Fock calculations of properties in benzene and hexafluorobenzene

Almlöf, Jan, Faegri, Knut

Journal:

The Journal of Chemical Physics

Year:

1983

Language:

english

File:

PDF, 1.08 MB

english, 1983

7

A simple interpretation of the Fe−2 photoelectron spectrum

Leopold, Doreen G., Almlöf, Jan, Lineberger, W. C., Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 585 KB

english, 1988

8

Towards the one-particle basis set limit of second-order correlation energies: MP2-R12 calculations on small Ben and Mgn clusters (n=1–4)

Klopper, Wim, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.14 MB

english, 1993

9

Molecular Hessians for large-scale MCSCF wave functions

Helgaker, Trygve U., Almlöf, Jan, Jensen, Hans Jo̸rgen Aa., Jo̸rgensen, Poul

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.35 MB

english, 1986

10

Relative stabilities of fullerene, cumulene, and polyacetylene structures for Cn : n=18–60

Feyereisen, Martin, Gutowski, Maciej, Simons, Jack, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 764 KB

english, 1992

11

Fast assembly of the Coulomb matrix: A quantum chemical tree code

Challacombe, Matt, Schwegler, Eric, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 570 KB

english, 1996

12

Molecular wave functions and properties calculated using floating Gaussian orbitals

Helgaker, Trygve, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.37 MB

english, 1988

13

Relativistic calculations on platinum hydride using effective core potentials and first-order perturbation theory

Gropen, Odd, Almlöf, Jan, Wahlgren, Ulf

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 533 KB

english, 1992

14

Calculation of the complete-active-space self-consistent-field potential-energy surface, the dipole moment surfaces, the rotation–vibration energies, and the vibrational transition moments for C3(X̃ 1Σ+g)

Jensen, Per, Rohlfing, Celeste McMichael, Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.22 MB

english, 1992

15

The determination of accurate dipole polarizabilities α and γ for the noble gases

Rice, Julia E., Taylor, Peter R., Lee, Timothy J., Almlöf, Jan

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 951 KB

english, 1991

16

Hydrogen bond studies. 77. Electron density distribution in α-glycine: X-N difference Fourier synthesis vs ab initio calculations

Journal:

The Journal of Chemical Physics

Year:

1973

Language:

english

File:

PDF, 528 KB

english, 1973

17

A theoretical study of multidimensional nuclear tunneling in malonaldehyde

Shida, Norihiro, Barbara, Paul F., Almlöf, Jan E.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.20 MB

english, 1989

18

On the bond distance in methane

Bowen-Jenkins, Philippa, Pettersson, Lars G. M., Siegbahn, Per, Almlöf, Jan, Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 633 KB

english, 1988

19

Extensive relativistic calculations on the palladium hydride molecule

Sjo̸voll, Merethe, Fagerli, Hilde, Gropen, Odd, Almlöf, Jan, Saue, Trond, Olsen, Jeppe, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 411 KB

english, 1997

20

CASSCF and CCI calculations of the vibrational band strengths of HCN

Jo̸rgensen, Uffe G., Almlöf, Jan, Gustafsson, Bengt, Larsson, Mats, Siegbahn, Per

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 837 KB

english, 1985

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