final.caspt2

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

final.caspt2

name

Final CASPT2 result

pattern

\s*FINAL\sCASPT2\sRESULT:.*

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

 1<comment class="example.output" id="final.caspt2">
 2        <module cmlx:templateRef="final.caspt2">
 3           <scalar dataType="xsd:double" dictRef="m:referener">-190.6773098467</scalar>
 4           <scalar dataType="xsd:double" dictRef="m:nonvare2">-0.6061449426</scalar>
 5           <scalar dataType="xsd:double" dictRef="m:shiftcorr">-0.0021160684</scalar>
 6           <scalar dataType="xsd:double" dictRef="m:vare2">-0.6082610111</scalar>
 7           <scalar dataType="xsd:double" dictRef="m:totalenergy">-191.2855708577</scalar>
 8           <scalar dataType="xsd:double" dictRef="m:residualnorm">0.0000004726</scalar>
 9           <scalar dataType="xsd:double" dictRef="m:refweight">0.82136</scalar>
10           <scalar dataType="xsd:double" dictRef="m:activevirt">-0.1862740836</scalar>
11           <scalar dataType="xsd:double" dictRef="m:oneeinactive">-0.2303322543</scalar>
12           <scalar dataType="xsd:double" dictRef="m:twoinactive">-0.1895386047</scalar>
13        </module>
14    </comment>

Template definition

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