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extrapolate ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idextrapolate
nameAutomatic extrapolation to the basis set limit
pattern\s*-{10,}\s*$\s*EP.*-.*extrapolation:\s*
endPattern\s*Estimated\s*CBS\s*total\s*energy.*$\s*
endOffset1
xml:basejob/extrapolate.xml

Input ​

-----------------------------------------------------------------
                      EP1 - MP2 extrapolation:
-----------------------------------------------------------------
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 ​

-----------------------------------------------------------------
                      EP1 - MDCI extrapolation:
-----------------------------------------------------------------
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 ​

xml
<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 ​

xml
<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 ​

xml
<templateList>  <template id="scf" pattern="\s*SCF\senergy\swith\sbasis.*" endPattern="\s*">    <record repeat="*" makeArray="true">\s*SCF\senergy\swith\sbasis&#123;A,cc:basis&#125;:&#123;F,o:scfener&#125;</record>    <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\sSCF\senergy\s*\S&#123;A,o:zetas&#125;\S\s*:&#123;F,o:scfcbsextra&#125;.*</record>    <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\sSCF\senergy\s*:&#123;F,o:scfcbsextra&#125;.*</record>          
        </template>  <template id="correlation" pattern=".*(MP2|MDCI)\senergy\swith\sbasis\s.*" endPattern="\s*">    <record repeat="*" makeArray="true">\s*&#123;X,o:corrmethod&#125;\senergy\swith\sbasis&#123;A,cc:basis&#125;:&#123;F,o:correner&#125;</record>    <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\scorrelation\senergy\s*\S&#123;A,o:zetas&#125;\S\s*:&#123;F,o:corrcbsextra&#125;.*</record>    <record repeat="*" makeArray="true">\s*Extrapolated\sCBS\scorrelation\senergy\s*:&#123;F,o:corrcbsextra&#125;.*</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.*:&#123;F,o:corrcbs2&#125;</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" />