ioChem-BD

Appearance

mp2 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idmp2
nameMP2 section
pattern\s*-{10,}$\s*ORCA\s+MP2(\sCALCULATION)?\s*$\s*-{10,}
endPattern\s*MP2\sTOTAL\sENERGY:.*$\s*-{10,}
endPattern2~
endOffset1
xml:basejob/mp2/mp2.xml

Input ​

------------------------------------------------------------------------------
                              ORCA MP2 CALCULATION
------------------------------------------------------------------------------

Freezing NCore=8 chemical core electrons

----------
MP2 ENERGY (disk based algorithm)
----------

Dimension of the basis                    ...   76
Memory devoted to MP2                     ...  256 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED

-------------------------------
PARTIAL EXCHANGE TRANSFORMATION
-------------------------------

Transformation type                        ... one-operator
Generation of integrals (i,mue|j,nue)      ... ON
Generation of integrals (mue,kappa|nue,tau)... OFF
Generation of integrals (i,mue|a,nue)      ... OFF
Dimension of the basis                     ...   76
Number of internal MOs                     ...   12 (   4-  15)
Pair cutoff                                ... 2.500e-12 Eh
Number of AO pairs in the trafo            ... 2926
Total Number of distinct AO pairs          ... 2926
Memory devoted for trafo                   ...  256.0 MB 
Max. Number of MO pairs treated together   ... 5809      
Number Format for Storage                  ... Double (8 Byte)
Integral package used                      ... LIBINT

Starting integral evaluation:
    ... done with AO integral generation
Closing buffer AOK     ( 0.00 GB; CompressionRatio= 0.81)
Collecting buffer AOK 
Number of MO pairs included in the trafo   ...   78
------------------------
SORTING OF (i,mue|j,nue)
------------------------

IBATCH = 1 of  1
Closing buffer KAO     ( 0.00 GB; CompressionRatio= 1.00)
Collecting buffer KAO 
N(AO-Batches) Done                         ...    103528 
N(AO-Batches) Skipped                      ...      2752 
N(IJ)-pairs Skipped                        ...         0 
TOTAL TIME for half transformation         ...     0.253 sec
AO-integral generation                     ...     0.197 sec
Half transformation                        ...     0.014 sec
K-integral sorting                         ...     0.016 sec

Finished integral transformation - now doing MP2 part

OPERATOR COMBINATION   0   0: ij=(  4.. 15,  4.. 15)
Process 1:   Internal MO   6
Process 4:   Internal MO  12
Process 5:   Internal MO  15
Process 2:   Internal MO   9
-----------------------------------------------
 MP2 CORRELATION ENERGY   :     -0.640493661 Eh
-----------------------------------------------


-------
TIMINGS
-------
Total time                :    0.372 sec
Integral trafo            :    0.254 sec ( 68.4%)
K(i,j)                    :    0.000 sec (  0.1%)
T(i,j)                    :    0.000 sec (  0.0%)

---------------------------------------
MP2 TOTAL ENERGY:     -228.276377072 Eh
---------------------------------------

Output text ​

xml
<comment class="example.output" id="mp2">
        <module cmlx:templateRef="mp2">
           <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-228.276377072</scalar>
        </module>
    </comment>

Template definition ​

xml
<xi:include href="mp2/mp2f12.xml" />
<templateList>  <template id="energy" pattern="\s*MP2\sTOTAL\sENERGY:.*" endPattern=".*" endPattern2="~">    <record>\s*MP2\sTOTAL\sENERGY\s*:&#123;F,o:total&#125;.*</record>    <transform process="addUnits" xpath=".//cml:scalar[@dictRef='o:total']" value="nonsi:hartree" />    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />         
        </template>   
    </templateList>
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='energy']" />