Recent Changes - Search:

edit SideBar

Examples For CASSCF Calculations

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

  ==========================================================================================
                            quadratically convergent cas-scf program                        
  ==========================================================================================

   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
    ci gradient:               0.0013
    -----------------
    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        weight
                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
Edit - History - Print - Recent Changes - Search
Page last modified on August 17, 2016, at 10:56 AM
This page has been visited 174 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.