casscf

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id casscf
name CASSCF section
pattern \s*- {70,}$s*ORCA-CASSCFs*$s*-{70,}
endPattern \s*-{70,}s*$s*S+.*$s*S+.*
endPattern2 \s**{20,}s*
endPattern3 ~
endOffset 0
repeat *
xml:base job/casscf/casscf.xml

Comment.

------------------------------------------------------------------------------
                              ORCA-CASSCF
------------------------------------------------------------------------------

Setting up the integral package       ... done
Building the CAS space                ... done (1037 configurations for Mult=3)
Building the CAS space                ... done (1107 configurations for Mult=1)
----------------
GENERAL CI SETUP
----------------
...
------------------
CAS-SCF ITERATIONS
------------------
...
--------------
CASSCF RESULTS
--------------
...
----------------
ORBITAL ENERGIES
----------------
...
---------------------------------------------
CAS-SCF STATES FOR BLOCK  1 MULT= 3 NROOTS= 4
---------------------------------------------
...
-----------------------------
SA-CASSCF TRANSITION ENERGIES
------------------------------
...
--------------
DENSITY MATRIX
--------------
...
-------------------
SPIN-DENSITY MATRIX
-------------------
...
-----------------
ENERGY COMPONENTS
-----------------
...
----------------------------
LOEWDIN ORBITAL-COMPOSITIONS
----------------------------
...
----------------------------
LOEWDIN REDUCED ACTIVE MOs
----------------------------
...

Template definition.

<xi:include href="casscf/cisetup/cisetup.xml" />
<xi:include href="casscf/../orbitals/orbitalenergies.xml" />
<xi:include href="casscf/casscfstates.xml" />