Chemistry on OS X

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Chemistry on OS X

Macs in Chemistry

This is an exceptionally comprehensive resource, as is

MacResearch

Both are worth an extensive visit...

Closer to home, we have

Crystallography on OS X

NMR on OS X

Quantum Chemistry

Gamess

GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment potentials, or continuum models such as the polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code.

Availability and Installation

You have to do this by the web interface and then you get a user name and password by email.

I suggest you put the gamess directory into /usr/local

Then do the following:

  1. Edit the file rungms to have set GMSPATH=/usr/local/gamess
  2. Edit the file gms so that the last line starts with /usr/local/gamess/rungms
  3. sudo ln -s /usr/local/gamess/gms /usr/local/bin/gms
  4. sudo ln -s /usr/local/gamess/rungms /usr/local/bin/rungms
  5. sudo ln -s gamess.Mar242007R1.x gamess.00.x
  6. Be sure /usr/local/bin is in your $PATH

Interface with phenix/elbow

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