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Results tagged with basis-set
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user 3798
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.
10
votes
Coefficients and Parameters for contracted Gaussian basis sets
Take a look at the carbon STO-3G first. It means for each AO, you form it with three Gaussians. For carbon, you have a 1S, 2S and (three) 2P. 5 functions when finished.
The top line says you are defi …
- 2,130
6
votes
Boys function for Gaussian integrals in ab initio calculations
The Boys function is $F_n(x)$ a special case of the Kummer confluent hypergeometric function $M(a,b,x) = {_1}F_1(a,b,x)$, which can be found in many special function libraries, such as scipy.special. …
- 2,130