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Post date: Sep 5, 2014 4:12:59 PM
is a major improvement release
What's new.
- Unrestricted Hartree-Fock calculation which makes it possible to theoretically study an open-shell system such as triplet oxygen molecule. Use option "-M=INTEGER" to control spin multiplicity of the molecule.
- A little bit faster than previous version due to re-structuring of inner loop
- More basis set provided such as STO-3G, and 6-31G*. Although you can always download it from BSE database.
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