New answers tagged computational-chemistry
1
You did go to Gaussian's Documentation on the subject, right?
In principle, it should work. In practice, you should consider using massive firepower, and the plane-wave codes (NWChem, abinit, VASP, etc. etc.)
Also, I question whether any of these codes properly model bond breaking on a surface, i.e. metal-catalyzed reactions. Big simulations don't ...
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(Fairness in reporting: I am a hard-core Quantum Theory of Atoms in Molecules partisan)
NBO is one of many attempts the apply rotations among molecular orbitals, each of which can spread over the entire molecule, (i.e. the wave function) so that they maximally-resemble localized atomic orbitals or "hybrid atomic orbitals". Then one may be able to talk about ...
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As far as obtaining the density without first computing the wave function--there's almost no way to do it with any accuracy for anything "realistic." The easiest way to obtain the electron density is to perform an ab initio electronic structure theory calculation.
For example, you can use the GAMESS quantum chemistry program to perform a Hartree-Fock or ...
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You are looking for density functional theory. The theory is somewhat involved and you may be interested in A Chemist's Guide to Density Functional Theory or similar text book. A full description of the variety of ways to compute the (ground state) electron density is beyond the scope of an answer and better suited to a textbook.
The general gist is to ...
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