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Post date: Sep 5, 2014 4:01:31 PM
is a minor improvement and bug fix release
What's new.
- Much faster! because the 2-electron integrals have been grouped together into "shells". This should be at least 10 times faster than previous version, and it is now feasible to perform calculation on C60 molecule. (Sadly, Siam Quantum is still 4 times slower than GAMESS.)
- More control over SCF convergence parameters. You can set -SCFDRAG=0.1 if your molecule is difficult to converge
- Hopefully, the last bug fix when reading XYZ file format.
- More efficient code when computing electron density.
- Load density matrix from previous calculation as initial guess for faster convergence using option -LDMATRIX , -SDMATRIX ,and -FDMATRIX
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