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The top documents of jon-baker

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