final.caspt2

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id final.caspt2
name Final CASPT2 result
pattern \s*FINALsCASPT2sRESULT:.*
endPattern \++sDenominators
endPattern2 \s{0,4}S.*
repeat *
xml:base modules/caspt2/final.caspt2.xml

Input.

FINAL CASPT2 RESULT:

    Reference energy:        -190.6773098467
    E2 (Non-variational):      -0.6061449426
    Shift correction:          -0.0021160684
    E2 (Variational):          -0.6082610111
    Total energy:            -191.2855708577
    Residual norm:              0.0000004726
    Reference weight:           0.82136

    Contributions to the CASPT2 correlation energy
    Active & Virtual Only:         -0.1862740836
    One Inactive Excited:          -0.2303322543
    Two Inactive Excited:          -0.1895386047

Output text.

<comment class="example.output" id="final.caspt2">
        <module cmlx:templateRef="final.caspt2">
           <scalar dataType="xsd:double" dictRef="m:referener">-190.6773098467</scalar>
           <scalar dataType="xsd:double" dictRef="m:nonvare2">-0.6061449426</scalar>
           <scalar dataType="xsd:double" dictRef="m:shiftcorr">-0.0021160684</scalar>
           <scalar dataType="xsd:double" dictRef="m:vare2">-0.6082610111</scalar>
           <scalar dataType="xsd:double" dictRef="m:totalenergy">-191.2855708577</scalar>
           <scalar dataType="xsd:double" dictRef="m:residualnorm">0.0000004726</scalar>
           <scalar dataType="xsd:double" dictRef="m:refweight">0.82136</scalar>
           <scalar dataType="xsd:double" dictRef="m:activevirt">-0.1862740836</scalar>
           <scalar dataType="xsd:double" dictRef="m:oneeinactive">-0.2303322543</scalar>
           <scalar dataType="xsd:double" dictRef="m:twoinactive">-0.1895386047</scalar>
        </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*Reference\senergy:.*" endPattern=".*" endPattern2="~">    <record>\s*Reference\senergy:{F,m:referener}</record>
        </template>  <template pattern="\s*E2\s\(Non-variational\):.*" endPattern=".*" endPattern2="~">    <record>\s*E2\s\(Non-variational\):{F,m:nonvare2}</record>
        </template>  <template pattern="\s*Shift\scorrection:.*" endPattern=".*" endPattern2="~">    <record>\s*Shift\scorrection:{F,m:shiftcorr}</record>
        </template>  <template pattern="\s*E2\s\(Variational\):.*" endPattern=".*" endPattern2="~">    <record>\s*E2\s\(Variational\):{F,m:vare2}</record>
        </template>  <template pattern="\s*Total\senergy:.*" endPattern=".*" endPattern2="~">    <record>\s*Total\senergy:{F,m:totalenergy}</record>
        </template>  <template pattern="\s*Residual\snorm:.*" endPattern=".*" endPattern2="~">    <record>\s*Residual\snorm:{F,m:residualnorm}</record>
        </template>  <template pattern="\s*Reference\sweight:.*" endPattern=".*" endPattern2="~">    <record>\s*Reference\sweight:{F,m:refweight}</record>
        </template>  <template pattern="\s*Active.*Virtual\sOnly:.*" endPattern=".*" endPattern2="~">    <record>\s*Active.*Virtual Only:{F,m:activevirt}</record>
        </template>  <template pattern="\s*One\sInactive\sExcited:.*" endPattern=".*" endPattern2="~">    <record>\s*One\sInactive\sExcited:{F,m:oneeinactive}</record>
        </template>  <template pattern="\s*Two\sInactive\sExcited:.*" endPattern=".*" endPattern2="~">    <record>\s*Two\sInactive\sExcited:{F,m:twoinactive}</record>
        </template>
    </templateList>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />