Example 5.5.39 CAP-B3LYP single point job for N, invoking re-evaluation of the CAP grid in the SCF iteration 10. The guess density matrix is generated using charge stabilization.
$comment
Charge stabilization calculation on N2 anion
to produce a guess density matrix for a CAP-DFT calculation.
$end
$molecule
-1 2
N 0.0000000000 0.0000000000 0.5487567500
N 0.0000000000 0.0000000000 -0.5487567500
$end
$rem
METHOD b3lyp
XC_GRID 3 ! SG-3
BASIS gen ! aug-cc-pvtz+3s3p
PURECART 11
SCF_CONVERGENCE 10
THRESH 13
SCF_MAX_CYCLES 150
SCALE_NUCLEAR_CHARGE 50 ! add total charge of 50/100 = 0.5 a.u.
$end
$basis
N 0
S 10 1.00
1.142000D+04 5.230000D-04
1.712000D+03 4.045000D-03
3.893000D+02 2.077500D-02
1.100000D+02 8.072700D-02
3.557000D+01 2.330740D-01
1.254000D+01 4.335010D-01
4.644000D+00 3.474720D-01
1.293000D+00 4.126200D-02
5.118000D-01 -8.508000D-03
1.787000D-01 2.384000D-03
S 1 1.00
1.293000D+00 1.000000D+00
S 10 1.00
1.142000D+04 -1.150000D-04
1.712000D+03 -8.950000D-04
3.893000D+02 -4.624000D-03
1.100000D+02 -1.852800D-02
3.557000D+01 -5.733900D-02
1.254000D+01 -1.320760D-01
4.644000D+00 -1.725100D-01
1.293000D+00 1.518140D-01
5.118000D-01 5.999440D-01
1.787000D-01 3.874620D-01
S 1 1.00
1.787000D-01 1.000000D+00
S 1 1.00
0.0576000 1.0000000
S 1 1.0
0.0288 1.0
S 1 1.0
0.0144 1.0
S 1 1.0
0.0072 1.0
P 1 1.00
5.550000D-01 1.000000D+00
P 5 1.00
2.663000D+01 1.467000D-02
5.948000D+00 9.176400D-02
1.742000D+00 2.986830D-01
5.550000D-01 4.984870D-01
1.725000D-01 3.370230D-01
P 1 1.00
1.725000D-01 1.000000D+00
P 1 1.00
0.0491000 1.0000000
P 1 1.0
0.02455 1.0
P 1 1.0
0.012275 1.0
P 1 1.0
0.0061375 1.0
D 1 1.00
1.654000D+00 1.000000D+00
D 1 1.00
4.690000D-01 1.000000D+00
D 1 1.00
0.1510000 1.0000000
F 1 1.00
1.093000D+00 1.0000000
F 1 1.00
0.3640000 1.0000000
****
$end
@@@
$comment
CAP-B3LYP calculation on N2 anion.
Read SCF guess produced using charge stabilization.
$end
$molecule
READ
$end
$rem
METHOD cx_b3lyp
XC_GRID 99000590
BASIS gen ! aug-cc-pvtz+3s3p
PURECART 11
SCF_CONVERGENCE 8
THRESH 13
SCF_MAX_CYCLES 150
SCF_GUESS read
MOM_START 1
MOM_PRINT true
CAP_SCF true
CAP_ETA 1000 ! 0.01 a.u.
CAP_TYPE 1 ! box
CAP_X 2760
CAP_Y 2760
CAP_Z 4880
CAP_GRID 99000590
CAP_NEW_GRID 120000974
CAP_GRID_SWITCH 10
$end
$basis
N 0
S 10 1.00
1.142000D+04 5.230000D-04
1.712000D+03 4.045000D-03
3.893000D+02 2.077500D-02
1.100000D+02 8.072700D-02
3.557000D+01 2.330740D-01
1.254000D+01 4.335010D-01
4.644000D+00 3.474720D-01
1.293000D+00 4.126200D-02
5.118000D-01 -8.508000D-03
1.787000D-01 2.384000D-03
S 1 1.00
1.293000D+00 1.000000D+00
S 10 1.00
1.142000D+04 -1.150000D-04
1.712000D+03 -8.950000D-04
3.893000D+02 -4.624000D-03
1.100000D+02 -1.852800D-02
3.557000D+01 -5.733900D-02
1.254000D+01 -1.320760D-01
4.644000D+00 -1.725100D-01
1.293000D+00 1.518140D-01
5.118000D-01 5.999440D-01
1.787000D-01 3.874620D-01
S 1 1.00
1.787000D-01 1.000000D+00
S 1 1.00
0.0576000 1.0000000
S 1 1.0
0.0288 1.0
S 1 1.0
0.0144 1.0
S 1 1.0
0.0072 1.0
P 1 1.00
5.550000D-01 1.000000D+00
P 5 1.00
2.663000D+01 1.467000D-02
5.948000D+00 9.176400D-02
1.742000D+00 2.986830D-01
5.550000D-01 4.984870D-01
1.725000D-01 3.370230D-01
P 1 1.00
1.725000D-01 1.000000D+00
P 1 1.00
0.0491000 1.0000000
P 1 1.0
0.02455 1.0
P 1 1.0
0.012275 1.0
P 1 1.0
0.0061375 1.0
D 1 1.00
1.654000D+00 1.000000D+00
D 1 1.00
4.690000D-01 1.000000D+00
D 1 1.00
0.1510000 1.0000000
F 1 1.00
1.093000D+00 1.0000000
F 1 1.00
0.3640000 1.0000000
****
$end
Example 5.5.40 CAP-HF single point job for N, using the more recent CAP-SCF implementation. The guess density matrix is generated using charge stabilization.
$comment
Charge stabilization calculation on N2 anion
to produce a guess density matrix for a CAP-HF calculation.
$end
$molecule
-1 2
N 0.0000000000 0.0000000000 0.5487567500
N 0.0000000000 0.0000000000 -0.5487567500
$end
$rem
METHOD hf
BASIS gen ! aug-cc-pvtz+3s3p
PURECART 11
SCF_CONVERGENCE 10
THRESH 13
SCF_MAX_CYCLES 150
SCALE_NUCLEAR_CHARGE 50 ! add total charge of 50/100 = 0.5 a.u.
$end
$basis
N 0
S 10 1.00
1.142000D+04 5.230000D-04
1.712000D+03 4.045000D-03
3.893000D+02 2.077500D-02
1.100000D+02 8.072700D-02
3.557000D+01 2.330740D-01
1.254000D+01 4.335010D-01
4.644000D+00 3.474720D-01
1.293000D+00 4.126200D-02
5.118000D-01 -8.508000D-03
1.787000D-01 2.384000D-03
S 1 1.00
1.293000D+00 1.000000D+00
S 10 1.00
1.142000D+04 -1.150000D-04
1.712000D+03 -8.950000D-04
3.893000D+02 -4.624000D-03
1.100000D+02 -1.852800D-02
3.557000D+01 -5.733900D-02
1.254000D+01 -1.320760D-01
4.644000D+00 -1.725100D-01
1.293000D+00 1.518140D-01
5.118000D-01 5.999440D-01
1.787000D-01 3.874620D-01
S 1 1.00
1.787000D-01 1.000000D+00
S 1 1.00
0.0576000 1.0000000
S 1 1.0
0.0288 1.0
S 1 1.0
0.0144 1.0
S 1 1.0
0.0072 1.0
P 1 1.00
5.550000D-01 1.000000D+00
P 5 1.00
2.663000D+01 1.467000D-02
5.948000D+00 9.176400D-02
1.742000D+00 2.986830D-01
5.550000D-01 4.984870D-01
1.725000D-01 3.370230D-01
P 1 1.00
1.725000D-01 1.000000D+00
P 1 1.00
0.0491000 1.0000000
P 1 1.0
0.02455 1.0
P 1 1.0
0.012275 1.0
P 1 1.0
0.0061375 1.0
D 1 1.00
1.654000D+00 1.000000D+00
D 1 1.00
4.690000D-01 1.000000D+00
D 1 1.00
0.1510000 1.0000000
F 1 1.00
1.093000D+00 1.0000000
F 1 1.00
0.3640000 1.0000000
****
$end
@@@
$comment
CAP-HF calculation on N2 anion.
Read SCF guess produced using charge stabilization.
$end
$molecule
READ
$end
$rem
METHOD hf
BASIS gen ! aug-cc-pvtz+3s3p
PURECART 11
SCF_CONVERGENCE 8
THRESH 13
SCF_MAX_CYCLES 150
SCF_GUESS read
MOM_START 1
MOM_PRINT true
CAP_SCF true
CAP_ETA 1000 ! 0.01 a.u.
CAP_TYPE 1 ! box
CAP_X 2760
CAP_Y 2760
CAP_Z 4880
CAP_GRID 120000974
$end
$basis
N 0
S 10 1.00
1.142000D+04 5.230000D-04
1.712000D+03 4.045000D-03
3.893000D+02 2.077500D-02
1.100000D+02 8.072700D-02
3.557000D+01 2.330740D-01
1.254000D+01 4.335010D-01
4.644000D+00 3.474720D-01
1.293000D+00 4.126200D-02
5.118000D-01 -8.508000D-03
1.787000D-01 2.384000D-03
S 1 1.00
1.293000D+00 1.000000D+00
S 10 1.00
1.142000D+04 -1.150000D-04
1.712000D+03 -8.950000D-04
3.893000D+02 -4.624000D-03
1.100000D+02 -1.852800D-02
3.557000D+01 -5.733900D-02
1.254000D+01 -1.320760D-01
4.644000D+00 -1.725100D-01
1.293000D+00 1.518140D-01
5.118000D-01 5.999440D-01
1.787000D-01 3.874620D-01
S 1 1.00
1.787000D-01 1.000000D+00
S 1 1.00
0.0576000 1.0000000
S 1 1.0
0.0288 1.0
S 1 1.0
0.0144 1.0
S 1 1.0
0.0072 1.0
P 1 1.00
5.550000D-01 1.000000D+00
P 5 1.00
2.663000D+01 1.467000D-02
5.948000D+00 9.176400D-02
1.742000D+00 2.986830D-01
5.550000D-01 4.984870D-01
1.725000D-01 3.370230D-01
P 1 1.00
1.725000D-01 1.000000D+00
P 1 1.00
0.0491000 1.0000000
P 1 1.0
0.02455 1.0
P 1 1.0
0.012275 1.0
P 1 1.0
0.0061375 1.0
D 1 1.00
1.654000D+00 1.000000D+00
D 1 1.00
4.690000D-01 1.000000D+00
D 1 1.00
0.1510000 1.0000000
F 1 1.00
1.093000D+00 1.0000000
F 1 1.00
0.3640000 1.0000000
****
$end