Paul Saxe

发表

Cyclic D6h hexaazabenzene - a relative minimum on the hexaazabenzene potential energy hypersurface?

H. Schaefer, Paul Saxe, 1983 .

Multireference CI Gradients and MCSCF Second Derivatives.

M. Page, Paul Saxe, G. F. Adams, 1984 .

Rotational invariance in analytic first, second and third energy derivative studies in molecular electronic structure theory

H. Schaefer, M. Vincent, Paul Saxe, 1983 .

RELATIVISTIC CONTRIBUTIONS TO THE SINGLET-TRIPLET SEPARATION IN METHYLENE

P. A. Christiansen, H. Schaefer, K. Pitzer, 1981 .

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

Bernard R. Brooks, Henry F. Schaefer, Nicholas C. Handy, 1980 .

Singlet cyclobutyne: a relative minimum on the C/sub 4/H/sub 4/ potential energy hypersurface

H. Schaefer, G. Fitzgerald, Paul Saxe, 1983 .

Can cyclopropyne really be made

H. Schaefer, Paul Saxe, 1980 .

On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions

D. Yarkony, Paul Saxe, B. Lengsfield, 1985 .

The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

Henry F. Schaefer, Nicholas C. Handy, H. Schaefer, 1982 .

Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions

H. Schaefer, Y. Yamaguchi, Paul Saxe, 1982 .

Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach

Bernard R. Brooks, Henry F. Schaefer, John D. Goddard, 1980 .

On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I

D. Yarkony, David R. Yarkony, Paul Saxe, 1984 .

On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions. IV. Second derivative terms using analytic gradient methods

D. Yarkony, Paul Saxe, 1987 .

Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

H. Schaefer, M. Vincent, Y. Yamaguchi, 1982 .

Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN

P. Pulay, H. Schaefer, Y. Yamaguchi, 1980 .

Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects

H. Schaefer, N. Handy, Paul Saxe, 1981 .

The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory

R. Bartlett, Paul Saxe, W. D. Laidig, 1987 .

New Directions for the Loop-Driven Graphical Unitary Group Approach: Analytic Gradients and an MCSCF Procedure

B. Brooks, H. Schaefer, Paul Saxe, 1981 .

Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water

Nicholas C. Handy, N. Handy, Paul Saxe, 1981 .

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

Cecilia Clementi, Daniel G A Smith, T Daniel Crawford, 2018, The Journal of chemical physics.

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

Henry F. Schaefer, Mark A. Vincent, H. Schaefer, 1983 .

A multiconfiguration self‐consistent‐field formalism utilizing the two‐particle density matrix and the unitary group approach

Bernard R. Brooks, Henry F. Schaefer, B. Brooks, 1980 .

Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

M. Page, Paul Saxe, G. F. Adams, 1984 .