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# Examples For CASSCF Calculations

## Main.ExamplesForCASSCFCalculations History

September 27, 2017, at 11:51 AM by MEH -
Changed line 4 from:

CO2

to:

C6H6

August 17, 2016, at 10:56 AM by 134.93.203.17 -
Changed line 87 from:
```    alpha occupation beta occupation        weigth
```
to:
```    alpha occupation beta occupation        weight
```
August 08, 2016, at 04:17 PM by 134.93.203.17 -
Changed lines 1-3 from:

CASSCF calculations (single-point only)

to:

Input for Benzene CAS(6,6)

```CO2
X
X 1 XX
C 2 XC 1 A1
C 2 XC 1 A1 3 D60
C 2 XC 1 A1 4 D60
C 2 XC 1 A1 5 D60
C 2 XC 1 A1 6 D60
C 2 XC 1 A1 7 D60
X 3 XX 2 A1 1 D0
H 3 HC 9 A1 2 D180
H 4 HC 3 A2 2 D180
H 5 HC 4 A2 2 D180
H 6 HC 5 A2 2 D180
H 7 HC 6 A2 2 D180
H 8 HC 7 A2 2 D180

A1 = 90.0
A2 = 120.0
XC = 1.3
HC = 1.08
XX = 1.0
D60 = 60.0
D0 = 0.0
D180 = 180.0

*CFOUR(CALC=CASSCF,BASIS=DZP
CC_CONV=10)

%casscf
3 3 6
17 20 21 22 23 30
```

Output

``` --invoking executable--
```

/Users/filippo/codes/testing/cfour/bin/xcasscf

```  ==========================================================================================
==========================================================================================

Fletcher - Levenberg - Marquardt second order optimization
based on the norm-extended optimization algorithm

# active orbitals:          6
# active electrons:         6
alpha:         3
beta:         3
# determinants:           104
# orbital rotations:      371

------------------------------------------------------------------------------------------
# it                energy     rms g_orb  rms g_conf   step norm    alpha  r_trust # micro
------------------------------------------------------------------------------------------
1       -230.6784262914    0.2715D-08  0.3247D-01  0.0000D+00   1.0000   0.7000       0
2       -230.7308284865    0.3498D-02  0.9487D-02  0.6692D+00   1.0700   0.7000       5
3       -230.7389028116    0.6268D-03  0.9071D-02  0.5653D+00   1.0000   0.7000       7
4       -230.7410818103    0.1115D-03  0.2584D-03  0.6830D-01   1.0000   0.8400       6
5       -230.7411117522    0.1240D-05  0.2411D-04  0.3056D-01   1.0000   1.0080      12
6       -230.7411117689    0.8763D-09  0.1656D-08  0.2761D-03   1.0000   1.2000      13
7       -230.7411117689    0.3162D-10  0.3760D-10  0.1549D-06   1.0000   1.2000       6
===========================================================================================
casscf wavefunction converged after   7 iterations.
Residual norm:            0.330D-10
Final Energy:       -230.7411117689
===========================================================================================
timings for final iteration:
density matrices:          0.0007
mo operations:             0.5313
-----------------
total:                     0.5334
===============================================
total cpu time for casscf:              4.2384
===============================================
mo operations:             3.6952
precon:                    0.0589
matvec                     0.3544
total # micro:                 49

configurations contributing to the casscf wavefunction with high weights:
alpha occupation beta occupation        weigth
1011            1011      0.125002
100101          100101      0.125002
111             111      0.957688

final one-body density matrix for the active orbitals:

COLUMN   1       COLUMN   2       COLUMN   3       COLUMN   4
ROW   1      1.97294731055    0.00000000000    0.00000000000   -0.00001076310
ROW   2      0.00000000000    1.92852117505    0.00000000000    0.00000000000
ROW   3      0.00000000000    0.00000000000    1.92852117497    0.00000000000
ROW   4     -0.00001076310    0.00000000000    0.00000000000    0.07271654368
ROW   5      0.00000000000    0.00000000000    0.00000957471    0.00000000000

COLUMN   5       COLUMN   6
ROW   3      0.00000957471    0.00000000000
ROW   5      0.02457725217    0.00000000000
ROW   6      0.00000000000    0.07271654359
```
August 08, 2016, at 02:28 PM by 134.93.203.17 -