mulliken

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

mulliken

name

Mulliken section

pattern

\s*Mulliken\s(spin\s)?population\sAnalysis.*

pattern2

\s*Mulliken\scharges\sper\scenter\sand\sbasis\sfunction\stype.*

pattern3

\s*Mulliken\scharges\sper\scentre\sand\sbasis\sfunction\stype\s*

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

1<templateList>  <xi:include href="modules/mulliken/mulliken.header.xml" />  <xi:include href="modules/mulliken/mulliken.charges.xml" />  <xi:include href="modules/mulliken/mulliken.spin.xml" />
2    </templateList>
3<transform process="addChild" xpath="." elementName="cml:module" dictRef="mulliken.header" />
4<transform process="addAttribute" xpath=".//cml:module[@dictRef='mulliken.header']" name="cmlx:templateRef" value="mulliken.header" />
5<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())" />
6<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]/parent::cml:module" />