cosmo

Table 359. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idcosmo
nameCosmo section
pattern\s*-{10,}$\s*COSMO\sINITIALIZATION.*
endPattern\s*-{10,}$\s*\w.*
repeat*
xml:basecosmo/cosmo.xml


Input. 

--------------------
COSMO INITIALIZATION
--------------------

Epsilon                                      ...   80.4000
Refractive Index                             ...    1.3300
Potential Evaluation                         ...  ANALYTIC
Technical COSMO parameters:
  rsolv                                      ...    1.3000
  routf                                      ...    0.8500
  disex                                      ...   10.0000
  nppa                                       ... 1082   
  nspa                                       ...   92   
Radii:
 Radius for O  used is    3.2503 Bohr (=   1.7200 Ang.)
 Radius for C  used is    3.7795 Bohr (=   2.0000 Ang.)
 Radius for H  used is    2.4566 Bohr (=   1.3000 Ang.)
Initializing COSMO package            ... done
Setting COSMO radii                   ... done
Setting atoms and making cavity       ...  USING 1082 GRID
done
Cholesky decomposition of A           ... done
--------------

Output text. 

<comment class="example.output" id="cosmo">
		<module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
		   <list cmlx:templateRef="technical">
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">rsolv</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">routf</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">0.8500</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">disex</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">10.0000</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">nppa</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">1082</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">nspa</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">92</scalar>
		      </list>
		   </list>
		   <list cmlx:templateRef="radii">
		      <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
		      <array dataType="xsd:double" dictRef="o:radius" size="3" units="nonsi:angstrom">1.7200 2.0000 1.3000</array>
		   </list>
		   <list cmlx:templateRef="parameters" dictRef="parameters">
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">80.4000</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Refractive Index</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">1.3300</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Potential Evaluation</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">ANALYTIC</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Initializing COSMO package</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">done</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Setting COSMO radii</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">done</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Setting atoms and making cavity</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">USING 1082 GRID</scalar>
		      </list>
		      <list>
		         <scalar dataType="xsd:string" dictRef="cc:parameter">Cholesky decomposition of A</scalar>
		         <scalar dataType="xsd:string" dictRef="cc:value">done</scalar>
		      </list>
		   </list>
		</module>
	</comment>