Tagged Questions

A set of (basis) functions make up a basis set. These functions (generally) represent atomic orbitals whose linear combinations are used to make molecular orbitals (LCAO-MO) in computational chemistry.

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Coefficients and Parameters for contracted Gaussian basis sets

I'm trying to write a program to calculate fixed-point Hartree-Fock level energies of molecules (for my amusement) and everything makes sense but this. I've been agonizing over this for almost 3 hours ...
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1answer
71 views

An alternative basis set for analytical computation of two electron integrals

It is well known that the usage of the Gaussian basis set, in contrast to Slater basis set, leads relative simple semi-analytical expressions for the two electron repulsion integral $(ab|cd)$. Could ...
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Which computational method/basis set should I use for small molecular ions?

I apologize for a perhaps newbie question. I would like to compute the potential energy surface for several small molecular ions, like $\ce{H2+}$ and $\ce{H3+}$, using quantum chemistry software. ...
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1answer
286 views

Naming of quantum chemistry basis sets

For some DFT calculations I performed with localized (Gaussian) basis sets, I wonder how the basis sets I used are properly named. The names I could gather are: H, C and O: 6-311G(d,p) Al: 8-511G* ...
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521 views

Are Pulay forces expensive to compute?

In a thesis I am reading, it is said that one of the reasons for using plane-wave basis sets for first-principles molecular dynamics (aka ab initio MD) is that the Pulay forces[1,2] that arise from an ...