extrapolate¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | extrapolate |
| name | Automatic extrapolation to the basis set limit |
| pattern | \s*-{10,}\s*$\s*EP.*-.*extrapolation:\s* |
| endPattern | \s*Estimated\s*CBS\s*total\s*energy.*$\s* |
| endOffset | 1 |
| xml:base | job/extrapolate.xml |
Input
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EP1 - MP2 extrapolation:
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NOTE: For the SCF part we extrapolate based on the scheme proposed in J. Chem. Phys. 2008, 129, 184116
using the exponents from J. Chem. Theory Comput., 7, 33-43 (2011)
NOTE: For the correlation part we extrapolate based on the scheme proposed in J. Chem. Phys. 1997, 106, 9639
using the exponents from J. Chem. Theory Comput., 7, 33-43 (2011)
Alpha(2/3) : 4.420 (SCF Extrapolation)
Beta(2/3) : 2.460 (correlation extrapolation)
SCF energy with basis cc-pVDZ: -187.648544524
SCF energy with basis cc-pVTZ: -187.704294229
Extrapolated CBS SCF energy (2/3) : -187.722424938 (-0.018130709)
MP2 energy with basis cc-pVDZ: -0.484223441
MP2 energy with basis cc-pVTZ: -0.603305598
Extrapolated CBS correlation energy (2/3) : -0.672889627 (-0.069584029)
Estimated CBS total energy (2/3) : -188.395314565
Input
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EP1 - MDCI extrapolation:
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NOTE: We use as reference SCF energy, for the extrapolation, the one from the MDCI module and not the one
from the SCF calculation. In case the first step is a DFT calculation these two might be different.
NOTE: For the SCF part we extrapolate based on the scheme proposed in J. Chem. Phys. 2008, 129, 184116
using the exponents from J. Chem. Theory Comput., 7, 33-43 (2011)
NOTE: For the correlation part we extrapolate based on the scheme proposed in J. Chem. Phys. 1997, 106, 9639
using the exponents from J. Chem. Theory Comput., 7, 33-43 (2011)
Alpha(2/3) : 4.420 (SCF Extrapolation)
Beta(2/3) : 2.460 (correlation extrapolation)
Alpha(3/4) : 5.460 (SCF Extrapolation)
Beta(3/4) : 3.050 (correlation extrapolation)
Alpha(4/5) : 9.190 (SCF Extrapolation)
Beta(4/5) : 3.000 (correlation extrapolation)
SCF energy with basis cc-pVDZ: -76.026430944
SCF energy with basis cc-pVTZ: -76.056728252
SCF energy with basis cc-pVQZ: -76.064381269
SCF energy with basis cc-pV5Z: -76.066641010
Extrapolated CBS SCF energy (2/3) : -76.066581429 (-0.009853177)
Extrapolated CBS SCF energy (3/4) : -76.066687152 (-0.002305884)
Extrapolated CBS SCF energy (4/5) : -76.066932454 (-0.000291444)
MDCI energy with basis cc-pVDZ: -0.214591061
MDCI energy with basis cc-pVTZ: -0.275383015
MDCI energy with basis cc-pVQZ: -0.295324345
MDCI energy with basis cc-pV5Z: -0.302327391
Extrapolated CBS correlation energy (2/3) : -0.310905962 (-0.035522947)
Extrapolated CBS correlation energy (3/4) : -0.309520369 (-0.014196023)
Extrapolated CBS correlation energy (4/5) : -0.309674848 (-0.007347457)
Estimated CBS total energy (2/3) : -76.377487391
Estimated CBS total energy (3/4) : -76.376207521
Estimated CBS total energy (4/5) : -76.376607302
Output text
<comment class="example.output" id="extrapolate">
<module cmlx:templateRef="extrapolate" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="scf">
<array dataType="xsd:string" dictRef="cc:basis" size="2">cc-pVDZ cc-pVTZ</array>
<array dataType="xsd:double" dictRef="o:scfener" size="2">-187.648544524 -187.704294229</array>
<array dataType="xsd:string" dictRef="o:zetas" size="1">2/3</array>
<array dataType="xsd:double" dictRef="o:scfcbsextra" size="1">-187.722424938</array>
</module>
<module cmlx:templateRef="correlation">
<array dataType="xsd:string" dictRef="o:corrmethod" size="2">MP2 MP2</array>
<array dataType="xsd:string" dictRef="cc:basis" size="2">cc-pVDZ cc-pVTZ</array>
<array dataType="xsd:double" dictRef="o:correner" size="2">-0.484223441 -0.603305598</array>
<array dataType="xsd:string" dictRef="o:zetas" size="1">2/3</array>
<array dataType="xsd:double" dictRef="o:corrcbsextra" size="1">-0.672889627</array>
</module>
</module>
</comment>
Output text
<comment class="example.output" id="extrapolate2">
<module cmlx:templateRef="extrapolate" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="scf">
<array dataType="xsd:string" dictRef="cc:basis" size="4">cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z</array>
<array dataType="xsd:double" dictRef="o:scfener" size="4">-76.026430944 -76.056728252 -76.064381269 -76.066641010</array>
<array dataType="xsd:string" dictRef="o:zetas" size="3">2/3 3/4 4/5</array>
<array dataType="xsd:double" dictRef="o:scfcbsextra" size="3">-76.066581429 -76.066687152 -76.066932454</array>
</module>
<module cmlx:templateRef="correlation">
<array dataType="xsd:string" dictRef="o:corrmethod" size="4">MDCI MDCI MDCI MDCI</array>
<array dataType="xsd:string" dictRef="cc:basis" size="4">cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z</array>
<array dataType="xsd:double" dictRef="o:correner" size="4">-0.214591061 -0.275383015 -0.295324345 -0.302327391</array>
<array dataType="xsd:string" dictRef="o:zetas" size="3">2/3 3/4 4/5</array>
<array dataType="xsd:double" dictRef="o:corrcbsextra" size="3">-0.310905962 -0.309520369 -0.309674848</array>
</module>
</module>
</comment>
Template definition
<templateList> <template id="scf" pattern="\s*SCF\senergy\swith\sbasis.*" endPattern="\s*"> <record repeat="*" makeArray="true">\s*SCF\senergy\swith\sbasis{A,cc:basis}:{F,o:scfener}</record> <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\sSCF\senergy\s*\S{A,o:zetas}\S\s*:{F,o:scfcbsextra}.*</record> <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\sSCF\senergy\s*:{F,o:scfcbsextra}.*</record>
</template> <template id="correlation" pattern=".*(MP2|MDCI)\senergy\swith\sbasis\s.*" endPattern="\s*"> <record repeat="*" makeArray="true">\s*{X,o:corrmethod}\senergy\swith\sbasis{A,cc:basis}:{F,o:correner}</record> <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\scorrelation\senergy\s*\S{A,o:zetas}\S\s*:{F,o:corrcbsextra}.*</record> <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\scorrelation\senergy\s*:{F,o:corrcbsextra}.*</record>
</template> <template id="correlation2" pattern="\s*CCSD.T.\s*-.*energy\swith\sbasis.*" endPattern="\s*" endPattern2="~" endOffset="1"> <record>\s*CCSD.T.\s*-.*energy\swith\sbasis.*:{F,o:corrcbs2}</record>
</template>
</templateList>
<transform process="pullup" xpath=".//cml:list/cml:array" />
<transform process="pullup" xpath=".//cml:list/cml:scalar" />
<transform process="delete" xpath=".//cml:list" />