Hi,
I am currently studying one molecule species with a heavy atom. The total number of the atomic basis in DFT is 328.
AO basis - number of functions: 328
number of shells: 111
During initialization, 7 linear basis dependencies are found.
WARNING : Found 7 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.02178E-10
Largest S eigenvalue : 5.74272E-06
So, the total number of effective basis set should be 321.
This is confirmed by the alpha-beta electron analysis.
alpha 311 312 313 314 315 316 317 318 319 320
beta 311 312 313 314 315 316 317 318 319 320
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 321
beta 321
overlap 1.000
But after I convert the .movecs file to a readable ascii file using mov2asc command,
I find that the MOs are expressed into 328 functions.
So, I'm wondering why shouldn't it be 321 functions?
and How to identify which coefficient is which atomic function, because there are bunch of data with no
explaining words?
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