scf-ksdft

Table 611. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idscf-ksdft
namescf-ksdft
pattern.*$.*$\s*\*\s+SCF\/KS-DFT\sProgram,\sFinal\sresults.*
endPattern.*[0-9]$\s*
endOffset1
repeat*
xml:basemodules/scf.ksdft.xml


Input. 

 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************

::    Total KS-DFT energy                            -228.9933944011
      One-electron energy                            -578.7912410526
      Two-electron energy                             229.6062654451
      Nuclear repulsion energy                        120.1915812063
      Kinetic energy (interpolated)                   228.0908173117
      Virial theorem                                    1.0039570952
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000009824
 	
	

Output text. 

<comment class="example.output" id="scf-ksdft">
		<module cmlx:templateRef="scf-ksdft">
            <scalar dataType="xsd:string" dictRef="m:program">KS-DFT</scalar>
            <scalar dataType="xsd:double" dictRef="m:scfener">-228.9933944011</scalar>
            <scalar dataType="xsd:double" dictRef="m:oneelectener">-578.7912410526</scalar>
            <scalar dataType="xsd:double" dictRef="m:twoelectener">229.6062654451</scalar>
            <scalar dataType="xsd:double" dictRef="cc:nucrepener">120.1915812063</scalar>
            <scalar dataType="xsd:double" dictRef="m:kineticener">228.0908173117</scalar>
            <scalar dataType="xsd:double" dictRef="m:virial">1.0039570952</scalar>
            <scalar dataType="xsd:double" dictRef="m:spin">0.0000000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:matrixdensityelem">0.0000000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:matrixfockelement">0.0000009824</scalar>
        </module>	
	</comment>