casscf
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
casscf |
name |
CASSCF section |
pattern |
\s*-{70,}$\s*ORCA-CASSCF\s*$\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
1<xi:include href="casscf/cisetup/cisetup.xml" />
2<xi:include href="casscf/../orbitals/orbitalenergies.xml" />
3<xi:include href="casscf/casscfstates.xml" />