Poul Jo

发表

Response functions in the CC3 iterative triple excitation model

Ove Christiansen, Henrik Koch, H. Koch, 1995 .

A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

K. Mikkelsen, K. Ruud, T. Helgaker, 1997 .

Linear and nonlinear response functions for an exact state and for an MCSCF state

J. Olsen, Poul Jo, rgensen, 1985 .

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Trygve Helgaker, Kenneth Ruud, Rika Kobayashi, 1994 .

Frequency‐dependent polarizabilities and first hyperpolarizabilities of H2O

Yi Luo, Olav Vahtras, Hans Ågren, 1993 .

An electronic Hamiltonian for origin independent calculations of magnetic properties

T. Helgaker, Poul Jo, rgensen, 1991 .

Comment on “Response to ‘Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” ’ ” [J. Chem. Phys. 109, 9201 (1998)]

H. Koch, C. Hättig, Poul Jo, 1998 .

Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory

O. Christiansen, C. Hättig, Poul Jo, 1998 .

C6 dispersion coefficients in multiconfiguration self‐consistent field linear response theory

J. Olsen, P. Fowler, Poul Jo, 1990 .

Basis set convergence of the interaction energy of hydrogen-bonded complexes

Trygve Helgaker, Peter R. Taylor, Wim Klopper, 1999 .

A method to reduce the number of two electron integral transformations in a second order multiconfigurational Hartree–Fock procedure

D. Yeager, Poul Jo, rgensen, 1980 .

Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4

C. Hättig, Poul Jo, rgensen, 1998 .

Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory

H. Ågren, K. Mikkelsen, Yi Luo, 1994 .

Spin polarization in restricted electronic structure theory : multiconfiguration self-consistent-field calculations of hyperfine coupling constants

J. Olsen, T. Helgaker, Poul Jo, 1992 .

Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques

H. Ågren, T. Helgaker, Poul Jo, 1991 .

Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory

H. Ågren, T. Helgaker, O. Vahtras, 1992 .

Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

K. Ruud, T. Helgaker, Poul Jo, 1993 .

Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

K. Mikkelsen, O. Christiansen, O. Bludský, 1996 .

Quadratic response functions for a multiconfigurational self‐consistent field wave function

J. Olsen, H. Hettema, Poul Jo, 1992 .

Erratum: Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent‐field calculations [J. Chem. Phys. 88, 3834 (1988)]

J. Olsen, H. Ågren, Poul Jo, 1988 .

Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde

J. Olsen, H. Ågren, T. Helgaker, 1992 .

Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” [J. Chem. Phys. 107, 10823 (1997)]

H. Koch, C. Hättig, Poul Jo, 1998 .

Transition moments and dynamic polarizabilities in a second order polarization propagator approach

Poul Jo, rgensen, J. Oddershede, 1980 .

Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals

C. Hättig, Poul Jo, rgensen, 1998 .

The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients

J. Olsen, H. Koch, C. Hättig, 1999 .

A complete treatment of the electron propagator through third order

J. Simons, Poul Jo, rgensen, 1975 .

A multiconfiguration self‐consistent‐field response study of one‐ and two‐photon dipole transitions between the X 1Σ+ and A 1Π states of CO

J. Olsen, D. Sundholm, Poul Jo, 1995 .

Solvent effects on nuclear shieldings and spin–spin couplings of hydrogen selenide

K. Mikkelsen, P. Åstrand, K. Ruud, 1998 .

Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

K. Ruud, T. Helgaker, Poul Jo, 1994 .

An open shell polarization propagator: Doublet-doublet transitions

Poul Jo, rgensen, Peter Swanstro, 1979 .

Ionization potentials and electron affinites for a spacially nondegenerate doublet state in a second-order electron propagator approach

Poul Jo, rgensen, Preben Albertsen, 1979 .

First and second anharmonicities of the MCSCF energy

J. Simons, Poul Jo, rgensen, 1983 .

Triplet excitation properties in large scale multiconfiguration linear response calculations

J. Olsen, D. Yeager, Poul Jo, 1989 .

Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants

K. Ruud, T. Helgaker, Poul Jo, 1994 .

Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans‐2,3‐dideuteriooxirane

O. Bludský, Poul Jo, rgensen, 1995 .

Calculation of hyperfine coupling constants of the CN and CP ground state radicals

J. Simons, Poul Jo, rgensen, 1993 .

Multiconfiguration self‐consistent field quadratic response calculations of the two‐photon transition probability rate constants for argon

D. Sundholm, Poul Jo, rgensen, 1994 .

Interpretation of the hyperfine coupling constants of the boron trimer in rare-gas matrices

J. Simons, Poul Jo, rgensen, 1993 .

Analytical calculation of MCSCF dipole‐moment derivatives

Trygve Helgaker, T. Helgaker, Poul Jo, 1986 .

Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O

Antonio Rizzo, Trygve Helgaker, Kenneth Ruud, 1995 .

Perturbative solution of equations of motion for excitation and ionization processes

J. Simons, Poul Jo, rgensen, 1976 .

Equivalence between perturbatively calculated transition moments

Poul Jo, rgensen, J. Oddershede, 1983 .

Optimization of orbitals for multiconfigurational reference states

Poul Jo, rgensen, E. Dalgaard, 1978 .

Mode damping in multiconfigurational Hartree–Fock procedures

D. Yeager, Poul Jo, rgensen, 1980 .

A limited basis molecular orbital calculation on H2O and H2O

Poul Jo, rgensen, Y. Öhrn, 1975 .

Frequency dependent hyperpolarizabilities of polyynes

H. Ågren, H. Koch, T. Helgaker, 1993 .

Frequency‐dependent polarizabilities and Verdet constants for He, Be, CO, and FH

N. H. Beebe, Poul Jo, rgensen, 1978 .

Self‐Consistent Polarization Propagator Calculations in the Pariser‐Parr‐Pople Model. A Modified Random Phase Method

Poul Jo, rgensen, J. Oddershede, 1972 .

Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures

Danny L. Yeager, D. Yeager, Poul Jo, 1979 .

A multiconfiguration self‐consistent reaction field response method

Kurt V. Mikkelsen, K. Mikkelsen, Poul Jo, 1994 .

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

Jeppe Olsen, Björn O. Roos, J. Olsen, 1988 .

Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function

H. Koch, Poul Jo, rgensen, 1994 .

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Trygve Helgaker, Henry F. Schaefer, Gustavo E. Scuseria, 1990 .

Ab initio analytical molecular gradients and Hessians

J. Simons, Poul Jo, rgensen, 1983 .

Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function

H. Koch, Poul Jo, rgensen, 1994 .

Spin–orbit coupling constants in a multiconfiguration linear response approach

J. Olsen, H. Ågren, T. Helgaker, 1992 .

Systematic determination of MCSCF equilibrium and transition structures and reaction paths

Trygve Helgaker, T. Helgaker, Poul Jo, 1986 .

A direct approach to second‐order MCSCF calculations using a norm extended optimization scheme

Poul Jo, rgensen, Hans Jo, 1984 .

Linear response calculations for large scale multiconfiguration self‐consistent field wave functions

Jeppe Olsen, J. Olsen, Poul Jo, 1988 .

Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations

Jeppe Olsen, Hans Ågren, J. Olsen, 1988 .

Molecular Hessians for large‐scale MCSCF wave functions

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

Ab initio calculations of anharmonic vibrational transition intensities of trans‐2,3‐dideuteriooxirane

O. Bludský, Poul Jo, rgensen, 1995 .

The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2

J. Olsen, H. Koch, C. Hättig, 1999 .

Coupled cluster response functions

Henrik Koch, H. Koch, Poul Jo, 1990 .

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

Trygve Helgaker, Henrik Koch, H. Koch, 1990 .

Frequency‐dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2

T. Helgaker, P. Wormer, H. Hettema, 1994 .

Multiconfigurational electron propagator (MCEP) ionization potentials for general open shell systems

J. Nichols, D. Yeager, Poul Jo, 1984 .

Self-consistent polarization propagator approximation as a modified random phase method

M. Ratner, Poul Jo, rgensen, 1972 .

Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals

Ove Christiansen, Christof Hättig, O. Christiansen, 1998 .

Multiconfigurational Hartree–Fock studies of avoided curve crossing using the Newton–Raphson technique

J. Olsen, D. Yeager, Poul Jo, 1982 .

Update methods in multiconfigurational self‐consistent field calculations

J. Olsen, Poul Jo, rgensen, 1982 .

An order analysis of the particle–hole propagator

Poul Jo, rgensen, J. Oddershede, 1977 .

Guaranteed convergence in ground state multiconfigurational self‐consistent field calculations

Danny L. Yeager, D. Yeager, Poul Jo, 1983 .

Cubic contributions in multiconfigurational self‐consistent‐field (MCSCF) calculations

J. Olsen, D. Yeager, Poul Jo, 1982 .

Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm

Hans Ågren, H. Ågren, Poul Jo, 1987 .

Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline

H. Ågren, H. Koch, T. Helgaker, 1993 .

Self‐consistent time‐dependent Hartree–Fock calculations of dynamic polarizabilities, dispersion forces, and nuclear spin–spin coupling constants for the H2 and HF molecules

N. H. Beebe, Poul Jo, rgensen, 1975 .

Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory

Jeppe Olsen, Ove Christiansen, Henrik Koch, 1996 .

Mo/ller–Plesset energy derivatives

Trygve Helgaker, T. Helgaker, Poul Jo, 1988 .

COUPLED CLUSTER INVESTIGATION OF THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF H2, N2, C2H2, AND CH4

Antonio Rizzo, Kenneth Ruud, Sonia Coriani, 1998 .

Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

H. Koch, T. Helgaker, O. Christiansen, 1998 .

Cauchy moments and dispersion coefficients using coupled cluster linear response theory

Ove Christiansen, Christof Hättig, O. Christiansen, 1997 .

Polarization propagator calculations of frequency‐dependent polarizabilities, Verdet constants, and energy weighted sum rules

N. H. Beebe, Poul Jo, rgensen, 1978 .

Divergent behavior of Mo/ller–Plesset perturbation theory for molecular electric dipole and quadrupole moments

Jeppe Olsen, Helena Larsen, J. Olsen, 1999 .

Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF

J. Olsen, J. Gauss, Poul Jo, 1999 .

HYPERFINE AND NUCLEAR QUADRUPOLE COUPLING IN CHLORINE AND FLUORINE DIOXIDES

J. Gauss, K. Ruud, O. Christiansen, 1997 .

Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

J. Olsen, J. Gauss, O. Christiansen, 1999 .

Sign change of hyperpolarizabilities of solvated water

Yi Luo, Kurt V. Mikkelsen, Hans Ågren, 1995 .

Generalizations of Newton-Raphson and multiplicity independent Newton-Raphson approaches in multiconfigurational Hartree-Fock theory

Jeppe Olsen, Danny L. Yeager, J. Olsen, 1981 .

The effect of correlation on molecular magnetizabilities and rotational g tensors

K. Ruud, T. Helgaker, Poul Jo, 1997 .

Hartree-Fock limit magnetizabilities from London orbitals

Trygve Helgaker, Kenneth Ruud, K. Ruud, 1993 .

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

K. Ruud, T. Helgaker, Poul Jo, 1994 .