Jan Almlöf

发表

Supercomputer Chemistry At the University of Minnesota

Klavs F. Jensen, Donald G. Truhlar, Matthew Tirrell, 1988 .

Møller-Plesset correlation energies in a localized orbital basis using a Laplace transform technique

Angela K. Wilson, Jan Almlöf, J. Almlöf, 1997 .

Molecular wave functions and properties calculated using floating Gaussian orbitals

Trygve Helgaker, Jan Almlöf, T. Helgaker, 1988 .

Notes on Hartree-Fock Theory and Related Topics

Jan Almlöf, J. Almlöf, 1994 .

The electronic and molecular structure of C6: Complete active space self‐consistent‐field and multireference configuration interaction

Jan Almlöf, J. Almlöf, V. Parasuk, 1989 .

A fragment multipole approach to long-range Coulomb interactions in Hartree-Fock calculations on large systems

Itai Panas, Jan Almlöf, J. Almlöf, 1992 .

DIRECT METHODS IN ELECTRONIC STRUCTURE THEORY

Jan Almlöf, J. Almlöf, 1995 .

Modern Developments in Hartree-Fock Theory: Fast Methods for Computing the Coulomb Matrix

Eric Schwegler, Matt Challacombe, Jan Almlöf, 1996 .

Avoiding the integral storage bottleneck in LCAO calculations of electron correlation

Svein Saebo, Jan Almlöf, J. Almlöf, 1989 .

A theoretical study of multidimensional nuclear tunneling in malonaldehyde

Paul F. Barbara, Jan Almlöf, P. Barbara, 1989 .

General methods for geometry and wave function optimization

Jan Almlöf, T. Fischer, J. Almlöf, 1992 .

AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”

Hans Peter Lüthi, Jan Almlöf, H. Lüthi, 1987 .

Gaussian basis sets for high-quality ab initio calculations

Trygve Helgaker, Peter R. Taylor, Jan Almlöf, 1988 .

Density functionals without meshes and grids

Jan Almlöf, J. Almlöf, Yu Cheng Zheng, 1993 .

Laplace transform techniques in Mo/ller–Plesset perturbation theory

Jan Almlöf, J. Almlöf, Marco Häser, 1992 .

Molecular properties from perturbation theory: a unified treatment of energy derivatives

Peter R. Taylor, Jan Almlöf, P. Taylor, 1985 .

ABINITIO METHODS FOR LARGE SYSTEMS

Itai Panas, Martin W. Feyereisen, Jan Almlöf, 1991 .

How well does the Hartree–Fock model predict equilibrium geometries of transition metal complexes? Large‐scale LCAO–SCF studies on ferrocene and decamethylferrocene

Hans Peter Lüthi, Jan Almlöf, H. Lüthi, 1982 .

The metal to ring distance of ferrocene as determined by ab initio mo scf calculations

Hans Peter Lüthi, Jan Almlöf, Knut Korsell, 1980 .

THE COULOMB OPERATOR IN A GAUSSIAN PRODUCT BASIS

Jan Almlöf, J. Almlöf, G. Reza Ahmadi, 1995 .

The electronic and molecular structure of C4: Multireference configuration‐interaction calculations

Jan Almlöf, J. Almlöf, V. Parasuk, 1991 .

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

Peter R. Taylor, Jan Almlöf, P. Taylor, 1987 .

Microwave and ab Initio Investigation of HF-BF3

J. A. Phillips, Kenneth R. Leopold, Jan Almlöf, 1995 .

Theoretical investigations of AlO2

Jan Almlöf, J. Almlöf, A. Nemukhin, 1992 .

Elimination of energy denominators in Møller—Plesset perturbation theory by a Laplace transform approach

Jan Almlöf, J. Almlöf, 1991 .

Basis set considerations for the calculation of gradients in the lcao formalism

Trygve Helgaker, Jan Almlöf, T. Helgaker, 1981 .

The electronic and molecular structure of ferrocene

Jan Almlöf, J. Almlöf, Changyok Park, 1991 .

Two approaches to the computational determination of molecular structure: the torsional angle in tolane and the effect of fluorination on the structure of oxirane

James E. Boggs, Svein Saebo, Jan Almlöf, 1989 .

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

Eric Schwegler, Matt Challacombe, Jan Almlöf, 1996 .

C20: the smallest fullerene?

Vudhichai Parasuk, Jan Almlöf, J. Almlöf, 1991 .

Molecular Hessians for large‐scale MCSCF wave functions

Trygve Helgaker, Jan Almlöf, T. Helgaker, 1986 .

The effect of electron correlation on the metal—ligand bond in ferrocene

Per E. M. Siegbahn, Hans Peter Lüthi, Jan Almlöf, 1984 .