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scfsettings ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idscfsettings
nameSCF Settings
pattern\s*SCF\sSETTINGS\s*$\s*\-+\s*
endPattern\s+\*{5,}.*
endPattern2\-+.*$\S+.*$\-+.*
endPattern3\s*\*{10,}\s*
endPattern4~
offset-1
endOffset0
repeat*
xml:basejob/scf/scfsettings.xml

Input ​

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.150000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of auxiliary basis functions  .... 1301
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... run
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    2
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  168
 Basis Dimension        Dim             ....  433
 Nuclear Repulsion      ENuc            ....   2369.9094327323 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Newton-Raphson         CNVNR           .... off
 SOSCF                  CNVSOSCF        .... off
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off


SCF Procedure:
 Maximum # iterations   MaxIter         ....   300
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... LIBINT
 Reset frequeny         DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.574e-03
Time for diagonalization                   ...    0.098 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.061 sec
Total time needed                          ...    0.161 sec

---------------------

Output text ​

xml
<comment class="example.output" id="scfsettings">                                        
         <module cmlx:templateRef="scfsettings">
             <module cmlx:templateRef="section" name="Hamiltonian">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                </list>
                <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.150000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.720000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">4.800000</scalar>
                </list>
                <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Number of auxiliary basis functions</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1301</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                </list>
             </module>
             <module cmlx:templateRef="section" name="General Settings">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">run</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">168</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">433</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">2364.5148376365 Eh</scalar>
                </list>
             </module>
             <module cmlx:templateRef="section" name="Convergence Acceleration">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVNR</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                </list>
             </module>
             <module cmlx:templateRef="section" name="SCF Procedure">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">300</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">LIBINT</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                </list>
             </module>
             <module cmlx:templateRef="section" name="Convergence Tolerance">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                </list>
             </module>
             <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.589e-03</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.104 sec</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.060 sec</scalar>
                </list>
                <list>
                   <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                   <scalar dataType="xsd:string" dictRef="cc:value">0.166 sec</scalar>
                </list>
             </module>
          </module>          
    </comment>

Template definition ​

xml
<record repeat="3" />
<templateList>  <template id="section" pattern=".*:\s*" endPattern="\s*" endPattern2="~" repeat="*">    <record>&#123;X,o:section&#125;:\s*</record>    <templateList>      <template id="withAbbreviation" pattern=".&#123;23&#125;(\s\w&#123;3,&#125;).*\.\.\.(\.)?.*" endPattern=".*" endPattern2="~" repeat="*">        <record>.&#123;24&#125;&#123;X,cc:parameter&#125;\.\.\.(\.)?&#123;X,cc:value&#125;</record>     
                </template>      <template id="withoutAbbreviation" pattern=".*\.\.\.(\.)?.*" endPattern=".*" endPattern2="~" repeat="*">        <record>&#123;X,cc:parameter&#125;\.\.\.(\.)?&#123;X,cc:value&#125;</record>
                </template>      <template id="fullLineInfo" pattern="((?!\.\.\.).)*" endPattern=".*" endPattern2="~" repeat="*">        <record>&#123;X,o:comment&#125;</record>
                </template>           
            </templateList>                   
        </template>   
    </templateList>
<transform process="addAttribute" xpath=".//cml:module[@cmlx:templateRef='section']" name="name" value="$string(.//cml:scalar[@dictRef='o:section']/text())" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='o:section']" />
<transform process="pullup" xpath=".//cml:list[./cml:scalar[not(@dictRef='o:comment')]]" repeat="2" />
<transform process="pullup" xpath=".//cml:scalar[@dictRef='o:comment']" repeat="2" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='withAbbreviation']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='withoutAbbreviation']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='fullLineInfo']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />