mulliken

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id mulliken
name Mulliken section
pattern \s*Mullikens(spins)?populationsAnalysis.*
pattern2 \s*Mullikenschargessperscent ersandsbasissfunctionstype.*
pattern3 \s*Mullikenschargessperscentr esandsbasissfunctionstypes*
endPattern \s*Total .*[a-zA-Z].*$.*$s*((?!Total).)*
endPattern2 \s*–s*
endOffset 1
repeat *
xml:base modules/mulliken/mulliken.xml

Comment.

Mulliken spin population Analysis for root number: 1
---------------------------------------------------


Mulliken spin population per center and basis function type
---------------------------------------------------

         NI      O1      O2      O3      N1      N2      N3      N4      H1      H2      H3      H4
1s     0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0007  0.0008  0.0001  0.0001
2s     0.0000  0.0039  0.0004  0.0004  0.0016  0.0076  0.0023  0.0038 -0.0001 -0.0001 -0.0001  0.0000
2px    0.0000  0.0000  0.0006  0.0009  0.0053  0.0102  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
...
Total electronic spin=    2.000000

Comment.

Mulliken population Analysis for root number: 1
-----------------------------------------------


Mulliken charges per center and basis function type
---------------------------------------------------

         NI      O1      O2      O3      N1      N2      N3      N4      H1      H2      H3      H4
1s     2.0000  1.9999  1.9999  1.9999  1.9995  1.9997  1.9994  1.9995  0.4561  0.4383  0.4917  0.4675
2s     2.0000  1.7951  1.7842  1.7536  1.5053  1.6854  1.4693  1.5481  0.1113  0.0864  0.1101  0.0884
2px    2.0000  1.3616  1.9376  1.9929  1.7571  1.5823  1.2592  1.2697  0.0000  0.0000  0.0000  0.0000
2pz    2.0000  2.0015  1.3465  1.3185  1.2384  1.2549  1.7401  1.6762  0.0000  0.0000  0.0000  0.0000
2py    2.0000  1.7052  1.7718  1.7470  1.2960  1.3519  1.2639  1.2803  0.0000  0.0000  0.0000  0.0000
3s     1.9995 -0.0248 -0.0138 -0.0137 -0.0224 -0.0252 -0.0178 -0.0191  0.0000  0.0000  0.0000  0.0000
3px    1.9987 -0.0217 -0.0019 -0.0024  0.0130  0.0167 -0.0034  0.0018  0.0000  0.0000  0.0000  0.0000
...
Total electronic charge=   96.000000

Total            charge=    2.000000

Template definition.

<xi:include href="modules/mulliken/mulliken.header.xml" />
<xi:include href="modules/mulliken/mulliken.charges.xml" />
<xi:include href="modules/mulliken/mulliken.spin.xml" />
<transform process="addChild" xpath="." elementName="cml:module" dictRef="mulliken.header" />
<transform process="addAttribute" xpath=".//cml:module[@dictRef='mulliken.header']" name="cmlx:templateRef" value="mulliken.header" />
<transform process="addChild" id="root" xpath="./cml:module[@dictRef='mulliken.header' and count(*) = 0]" elementName="cml:scalar" dictRef="m:rootnumber" value="$string((preceding::cml:module[@cmlx:templateRef='caspt2.root'])[last()]//cml:scalar/text())" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]/parent::cml:module" />