l301 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l301 |
| name | Generates basis set information |
| repeat | * |
| endOffset | 1 |
| pattern | \s*((General\sbasis|Basis|Standard basis)\sread\sfrom|Standard basis).* |
| endPattern | \s*(No\sdensity\sbasis|NAtoms|Nuclear\srepulsion|IRadAn|GePol|Two-electron\sintegral).* |
| xml:base | l301a.xml |
Comment ​
Standard basis: 6-31G(d,p) (6D, 7F)
There are 19 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 19 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
35 basis functions, 63 primitive gaussians, 35 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 24.2623328806 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Template definition ​
xml
<templateList> <xi:include href="l301/l301.basis.xml" /> <xi:include href="l301/l301.basis2.xml" /> <xi:include href="l301/l301.dispersion.xml" /> <xi:include href="l301/l301.pcm.nonstandard.xml" /> <xi:include href="l301/l301.pcm.standard.xml" />
</templateList>
<transform process="delete" xpath="//cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]//cml:module[@cmlx:templateRef='l301' ][position() != 1]" />