l301.basis ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l301.basis |
| name | basis |
| repeat | * |
| pattern | \s*Standard basis.* |
| endPattern | \s*NAtoms=.* |
| endPattern2 | \s*Leave\sLink\s+301\s.* |
| endOffset | 1 |
| xml:base | l301/l301.basis.xml |
Input ​
Standard basis: 6-31G(d) (6D, 7F)
There are 8 symmetry adapted basis functions of A symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
There are 5 symmetry adapted basis functions of B3 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
23 basis functions, 44 primitive gaussians, 23 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.1577484238 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
Input ​
Standard basis: 3-21G (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
26 basis functions, 42 primitive gaussians, 26 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.7515964544 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F
Output text ​
xml
<comment class="example.output" id="l301.basis">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:lineCount="4" cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="4">8 5 5 5</array>
<array dataType="xsd:string" dictRef="cc:symm" size="4">A B1 B2 B3</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:buffer">262144</scalar>
<scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
<scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
<scalar dataType="xsd:string" dictRef="g:twoestatus">on</scalar>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">23</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">5</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">13.1577484238</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">5.66</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="l301.basis.09">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">3-21G</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="8">7 0 2 4 0 7 4 2</array>
<array dataType="xsd:string" dictRef="cc:symm" size="8">AG B1G B2G B3G AU B1U B2U B3U</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
<scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 1</scalar>
<scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
<scalar dataType="xsd:string" dictRef="g:twoestatus">on</scalar>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">26</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">8</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">33.7515964544</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">4.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">50</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0</scalar>
</module>
</comment>Template definition ​
xml
<record id="basis">\s*Standard basis:{A,cc:basis}{X,cc:diffuse}</record>
<templateList id="ernie"> <template pattern="\s*Ernie.*" endPattern=".*" endOffset="0" id="ernie"> <record id="ernie" repeat="*">\s*Ernie: Thresh={E,g:thresh}\s*Tol={E,g:tol}\s*Strict={A,g:strict}\.\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template>
</templateList>
<templateList> <template pattern="\s*There\sare.*" endPattern="\s*nuclear\srepulsion.*" id="symaddnuc" endOffset="1"> <record id="symmadaptcart" repeat="*" makeArray="true">\s* There are{I,cc:adapted} symmetry adapted cartesian basis functions of{A,cc:symm}symmetry\.\s*</record> <record id="symmadapt" repeat="*" makeArray="true">\s*There are{I,cc:adapted} symmetry adapted basis functions of{A,cc:symm}symmetry\.\s*</record> <templateList> <template pattern="\s*Integral\sbuffers.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="buffer">\s*Integral buffers will be {I,g:buffer}\s*words long\.\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template pattern=".*integral\sformat.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="raff">\s*{X,g:integralformat}\sintegral format\.\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template pattern=".*integral\ssymmetry.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="twoe">\s*{X,g:twoe} integral symmetry is turned {X,g:twoestatus}\.\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="3" />
</template> <template pattern=".*basis\sfunctions\,.*" endPattern="\s*nuclear\srepulsion.*" endPattern2="~" endOffset="1"> <record id="basiscount">\s*{I,cc:basiscount}basis functions,{I,g:primbasis}primitive gaussians,{I,cc:cartesianbasis}cartesian basis functions\s*</record> <record id="alphabeta">\s*{I,cc:alphae}alpha electrons\s*{I,cc:betae}beta electrons\s*</record> <record id="nucrep">\s*nuclear repulsion energy\s*{F,cc:nucrepener}Hartrees\.\s*</record> <transform process="pullup" xpath="./cml:list/cml:list/cml:scalar" repeat="3" /> <transform process="pullup" xpath="./cml:list/cml:scalar" repeat="2" />
</template>
</templateList> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='symmadaptcart']" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='symmadapt']" /> <transform process="pullup" xpath="./cml:scalar" />
</template>
</templateList>
<templateList id="natoms"> <template pattern="\s*NAtoms=.*" repeat="*" endPattern=".*" endPattern2="~" id="natoms"> <record id="natoms" repeat="*">\s*NAtoms={I,cc:natoms}\sNActive={I,cc:nactiveatoms}\sNUniq={I,cc:uniqatoms}\sSFac={E,g:sfac}\sNAtFMM={I,g:natfmm}.*\sBig={A,g:big}\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="3" />
</template>
</templateList>
<templateList id="misc"> <template pattern="\s*((IExCor)|(ScaDFX)|(IRadAn)).*" repeat="*" endPattern=".*" endPattern2="~" id="misc"> <record id="misc">\s*{X,g:misc}\s*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template>
</templateList>
<transform process="pullup" xpath="./cml:list[@cmlx:templateRef='basis']/cml:list/cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />