jon-baker documents

An efficient parallel algorithm for the calculation of canonical MP2 energies
Documents An efficient parallel algorithm for the calculation of canonical MP2 energies
Parallel DFT gradients using the Fourier Transform Coulomb method
Documents Parallel DFT gradients using the Fourier Transform Coulomb method
Isomerization of stilbene using enforced geometry optimization
Documents Isomerization of stilbene using enforced geometry optimization
An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies
Documents An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies
The evaluation of molecular electron affinities
Documents The evaluation of molecular electron affinities
An algorithm for the location of transition states
Documents An algorithm for the location of transition states
An algorithm for geometry optimization without analytical gradients
Documents An algorithm for geometry optimization without analytical gradients
Geometry optimization in cartesian coordinates: The end of the Z-matrix?
Documents Geometry optimization in cartesian coordinates: The end of the Z-matrix?
Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates
Documents Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates
Constrained optimization in cartesian coordinates
Documents Constrained optimization in cartesian coordinates
Quantum chemistry in parallel with PQS
Documents Quantum chemistry in parallel with PQS
EOM/Propagator ionization potentials: Extension of the excitation operator manifold
Documents EOM/Propagator ionization potentials: Extension of the excitation operator manifold
A density functional study of mono- and difluoropropenes
Documents A density functional study of mono- and difluoropropenes
Ab initio quantum chemistry on PC-based parallel supercomputers
Documents Ab initio quantum chemistry on PC-based parallel supercomputers
EOM/Propagator ionization potentials: Effect of an extended operator manifold on the predicted valence-shell ionization spectra of ethane, ethylene, and acetylene
Documents EOM/Propagator ionization potentials: Effect of an extended operator manifold on the predicted valence-shell ionization spectra of ethane, ethylene, and acetylene
Classical chemical concepts from ab initio SCF calculations
Documents Classical chemical concepts from ab initio SCF calculations
An ab initio molecular orbital study of the C3H+ potential energy surface
Documents An ab initio molecular orbital study of the C3H+ potential energy surface
Jon W. Baker-Alliance Reference 061015
Documents Jon W. Baker-Alliance Reference 061015
Resume - 20160311
Documents Resume - 20160311
Goals suck
Business Goals suck
EOM/propagator ionization potentials: Prediction of complete valence-shell ionization spectra using direct diagonalization
Documents EOM/propagator ionization potentials: Prediction of complete valence-shell ionization spectra using direct diagonalization