casscf ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| 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 ​
xml
<xi:include href="casscf/cisetup/cisetup.xml" />
<xi:include href="casscf/../orbitals/orbitalenergies.xml" />
<xi:include href="casscf/casscfstates.xml" />