electrostatic.moments

Table 503. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idelectrostatic.moments
nameElectrostatic moments
pattern\s*=+\s*$\s*electrostatic\smoments\s*$\s*=+\s*
endPattern\s*anisotropy.*$\s*
endOffset1
repeat*
xml:baseelectrostatic.moments.xml


Input. 

 ==============================================================================
                           electrostatic moments
 ==============================================================================

              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge      
 ------------------------------------------------------------------------------
         550.000000    -550.000000       0.000000

 ------------------------------------------------------------------------------
                       dipole moment  
 ------------------------------------------------------------------------------
   x      -0.090687       0.166831       0.076145
   y      -0.041945       0.051629       0.009684
   z       0.567783      -0.818557      -0.250774

   | dipole moment | =     0.2623 a.u. =     0.6666 debye 

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx   10119.859111  -10496.759762    -376.900651
  yy   10125.197471  -10502.659146    -377.461675
  zz    9680.059047  -10072.467517    -392.408470
  xy       0.127854      -0.367505      -0.239651
  xz       0.051984       0.019512       0.071495
  yz       0.669742      -1.313620      -0.643878

     1/3  trace=    -382.256932
     anisotropy=      15.281960
	
	

Input. 

 ==============================================================================
                           electrostatic moments
 ==============================================================================

              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge      
 ------------------------------------------------------------------------------
         514.000000    -514.000000       0.000000
 a-b                                     2.000000

 ------------------------------------------------------------------------------
                       dipole moment  
 ------------------------------------------------------------------------------
   x       0.000000       0.000000       0.000000
   y       0.000000       0.000000       0.000000
   z       3.580005      -3.760554      -0.180549

   | dipole moment | =     0.1805 a.u. =     0.4589 debye 

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx    9781.706347  -10165.163711    -383.457364
  yy    9781.706347  -10165.163711    -383.457364
  zz   11419.946420  -11781.872673    -361.926253
  xy       0.000000       0.000000       0.000000
  xz       0.000000       0.000000       0.000000
  yz       0.000000       0.000000       0.000000

     1/3  trace=    -376.280327
     anisotropy=      21.531111
         
	

Input. 

 ==============================================================================
                           electrostatic moments
 ==============================================================================
 
              nuc           gs,e       ->  gs,tot          excit     ->  total
 ------------------------------------------------------------------------------
                          charge      
 ------------------------------------------------------------------------------
          78.000000     -78.000000      -0.000000      -0.000000      -0.000000
 
 ------------------------------------------------------------------------------
                       dipole moment  
 ------------------------------------------------------------------------------
   x       2.076731      -1.947505       0.129226       0.294085       0.423311
   y      -0.094460       0.111083       0.016624       0.038121       0.054745
   z      20.334346     -18.413193       1.921153       4.379850       6.301003
 
   | dipole moment | =     6.3154 a.u. =    16.0523 debye 
 
 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx     175.120056    -222.239278     -47.119222       1.210722     -45.908500
  yy     168.850277    -215.861605     -47.011328       1.141470     -45.869858
  zz    1720.161459   -1781.012183     -60.850724       5.918615     -54.932110
  xy      43.859726     -40.895254       2.964471      -2.442602       0.521869
  xz     104.084454    -105.021528      -0.937074       0.378742      -0.558332
  yz      10.519612     -10.845750      -0.326137       0.190593      -0.135544
 
     1/3  trace=     -48.903489
     anisotropy=       9.142378
	
	

Output text. 

<comment class="example.output" id="electrostatic.moments">
		<module cmlx:lineCount="32" cmlx:templateRef="electrostatic.moments">
			<scalar dataType="xsd:double" dictRef="t:nuclearCharge">550.000000</scalar>
            <scalar dataType="xsd:double" dictRef="t:electronCharge">-550.000000</scalar>
		    <scalar dataType="xsd:double" dictRef="t:charge">0.0</scalar>
		    <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.090687 0.166831 0.076145 -0.041945 0.051629 0.009684 0.567783 -0.818557 -0.250774</array> 
		    <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">10119.859111 -10496.759762 -376.900651 10125.197471 -10502.659146 -377.461675 9680.059047 -10072.467517 -392.40847 0.127854 -0.367505     -0.239651 0.051984 0.019512 0.071495 0.669742 -1.31362 -0.643878</array>
		    <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-382.256932</scalar>
		    <scalar dataType="xsd:double" dictRef="t:anisotropy">15.28196</scalar>
	   </module>
	</comment>

Output text. 

<comment class="example.output2" id="electrostatic.moments">
		<module cmlx:templateRef="electrostatic.moments">
            <scalar dataType="xsd:double" dictRef="t:nuclearCharge">514.000000</scalar>
            <scalar dataType="xsd:double" dictRef="t:electronCharge">-514.000000</scalar>
	         <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
	         <scalar dataType="xsd:double" dictRef="t:spinPolarization">2.000000</scalar>
	         <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.580005 -3.760554 -0.180549</array>
	         <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-376.280327</scalar>
	         <scalar dataType="xsd:double" dictRef="t:anisotropy">21.531111</scalar>
	         <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9781.706347 -10165.163711 -383.457364 9781.706347 -10165.163711 -383.457364 11419.946420 -11781.872673 -361.926253 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
      	</module>
	</comment>