More on Pople-style basis sets: carbon in the 6-311G basis

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00:15 Gaussian type orbitals
01:37 GFInput text for carbon in 6-311G
02:03 color-coded GFInput text: number of Gaussians in function (green), exponent (red), coefficient (blue)
03:49 orbital parameters for carbon 1s (core) orbital in 6-311G
04:52 Table 1
05:17 exact mathematical form of six (6) Gaussians used for 1s orbital
06:08 Excel graph of six (6) Gaussians (and their linear combination) used for 1s orbital
07:02 orbital parameters for carbon (valence) 2s and 2p orbitals in 6-311G
09:43 Table 2
10:12 exact mathematical form of three (3) Gaussians used for contracted 2s orbital
10:42 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2s orbital
11:18 Table 3
11:52 exact mathematical form of three (3) Gaussians used for contracted 2px orbital
13:12 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2px orbital
14:02 Excel graph of contracted carbon 1s, 2s, and 2px orbitals
15:08 exact mathematical form of three (3) functions used for 2px orbital, the first of three (3) Gaussians, the second and third of one (1) Gaussian each
16:58 orbital parameters for first uncontracted Gaussian for 2px orbital
18:03 orbital parameters for second uncontracted Gaussian for 2px orbital
18:42 Excel graph of three (3) functions for carbon 2px orbitals, one (1) contracted and two (2) uncontracted.

The details of the parameters for the element carbon in the 6-311G basis set are explained in color-coded, step-by-step detail. The exact mathematical formulations are written out explicitly, and each of the orbital functions is illustrated using full color scatter plots in Microsoft Excel.

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00:15 Gaussian type orbitals
01:37 GFInput text for carbon in 6-311G
02:03 color-coded GFInput text: number of Gaussians in function (green), exponent (red), coefficient (blue)
03:49 orbital parameters for carbon 1s (core) orbital in 6-311G
04:52 Table 1
05:17 exact mathematical form of six (6) Gaussians used for 1s orbital
06:08 Excel graph of six (6) Gaussians (and their linear combination) used for 1s orbital
07:02 orbital parameters for carbon (valence) 2s and 2p orbitals in 6-311G
09:43 Table 2
10:12 exact mathematical form of three (3) Gaussians used for contracted 2s orbital
10:42 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2s orbital
11:18 Table 3
11:52 exact mathematical form of three (3) Gaussians used for contracted 2px orbital
13:12 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2px orbital
14:02 Excel graph of contracted carbon 1s, 2s, and 2px orbitals
15:08 exact mathematical form of three (3) functions used for 2px orbital, the first of three (3) Gaussians, the second and third of one (1) Gaussian each
16:58 orbital parameters for first uncontracted Gaussian for 2px orbital
18:03 orbital parameters for second uncontracted Gaussian for 2px orbital
18:42 Excel graph of three (3) functions for carbon 2px orbitals, one (1) contracted and two (2) uncontracted.

Don't forget to like, comment, share, and subscribe!

lseinjr

Hi, where do you obtain the r value that is found within the exponent? Thanks.

alinalala

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