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Main /
Examples For CASSCF CalculationsInput for Benzene CAS(6,6) C6H6 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
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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
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# it energy rms g_orb rms g_conf step norm alpha r_trust # micro
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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
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casscf wavefunction converged after 7 iterations.
Residual norm: 0.330D-10
Final Energy: -230.7411117689
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timings for final iteration:
density matrices: 0.0007
mo operations: 0.5313
ci gradient: 0.0013
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total: 0.5334
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total cpu time for casscf: 4.2384
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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
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CFOUR is partially supported by the U.S. National Science Foundation.