The input:
$molecule
0 1
C 0.0000000000 1.3936420000 0.5000000000
C 1.2069290000 0.6968210000 0.5000000000
C 1.2069290000 -0.6968210000 0.5000000000
C 0.0000000000 -1.3936420000 0.5000000000
C -1.2069290000 -0.6968210000 0.5000000000
C -1.2069290000 0.6968210000 0.5000000000
H 0.0000000000 2.4750900000 0.5000000000
H 2.1434910000 1.2375450000 0.5000000000
H 2.1434910000 -1.2375450000 0.5000000000
H 0.0000000000 -2.4750900000 0.5000000000
H -2.1434910000 -1.2375450000 0.5000000000
H -2.1434910000 1.2375450000 0.5000000000
C 0.0000000000 1.3936420000 -0.5000000000
C 1.2069290000 0.6968210000 -0.5000000000
C 1.2069290000 -0.6968210000 -0.5000000000
C 0.0000000000 -1.3936420000 -0.5000000000
C -1.2069290000 -0.6968210000 -0.5000000000
C -1.2069290000 0.6968210000 -0.5000000000
H 0.0000000000 2.4750900000 -0.5000000000
H 2.1434910000 1.2375450000 -0.5000000000
H 2.1434910000 -1.2375450000 -0.5000000000
H 0.0000000000 -2.4750900000 -0.5000000000
H -2.1434910000 -1.2375450000 -0.5000000000
H -2.1434910000 1.2375450000 -0.5000000000
$end
$rem
MOPROP DYN_POLAR
METHOD wB97M-V
BASIS aug-pcseg-1
MEM_TOTAL 120000
MEM_STATIC 1000
SCF_CONVERGENCE 8
THRESH 14
$end
$fdpfreq
400
nm
$end
produces blown-up numbers for the polarizability. In the first cycle,
====================================================
=== ===
=== MO-based Calculation of Properties ===
=== ===
=== J. Kussmann, C. Ochsenfeld ===
=== ===
====================================================
WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now...
--> frequency-dependent polarizability
Warnings: (diff < 1.e-4)
alpha-spectrum: 0 warning(s) -- smallest element: 0.0855165335 (Freq.: 0)
Calculate frequency-dependent polarizabilities for 1 frequencies:
0.113908
Now forming Dipole-matrix (explicitly)...
...done!
DIIS-Info:
starting crit.: 1.0e+00
Max. dimension of DIIS-subspace: 15
Mode: cyclic vector sampling, shifting vectors if max. dimension is reached.
++++++++++++++++++++++++++++
++++ TDSCF - 1st order ++++
++++++++++++++++++++++++++++
ConvCrit: 1.0e-06 Max. Iter: 50
Treat Ex/Ey/Ez together...
FREQUENCY 1: 0.1139083808 a.u.
----------------------------------------------------------------------------------------
Iter Error Ex Error Ey Error Ez Converged
----------------------------------------------------------------------------------------
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: -29245185903.29356384
ANISOTROPIC: 116698387570.63948059
Trace = -87735557709.88069153
Full Tensor:
-37511085838.26757812 -1472920902.62760854 19857443087.98506546
62939458360.70392609 -50195159217.86652374 -16766512973.97079277
25695190463.47547531 -49183265887.87603760 -29312653.74659226
=======================================================
I suspect it is an issue with linear dependencies in the basis set since replacing “aug-pcseg-1” for the one without diffuse functions, “pcseg-1”, produces sensible results.
====================================================
=== ===
=== MO-based Calculation of Properties ===
=== ===
=== J. Kussmann, C. Ochsenfeld ===
=== ===
====================================================
WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now...
--> frequency-dependent polarizability
Warnings: (diff < 1.e-4)
alpha-spectrum: 0 warning(s) -- smallest element: 0.0999386384 (Freq.: 0)
Calculate frequency-dependent polarizabilities for 1 frequencies:
0.113908
Now forming Dipole-matrix (explicitly)...
...done!
DIIS-Info:
starting crit.: 1.0e+00
Max. dimension of DIIS-subspace: 15
Mode: cyclic vector sampling, shifting vectors if max. dimension is reached.
++++++++++++++++++++++++++++
++++ TDSCF - 1st order ++++
++++++++++++++++++++++++++++
ConvCrit: 1.0e-06 Max. Iter: 50
Treat Ex/Ey/Ez together...
FREQUENCY 1: 0.1139083808 a.u.
----------------------------------------------------------------------------------------
Iter Error Ex Error Ey Error Ez Converged
----------------------------------------------------------------------------------------
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 49.37612367
ANISOTROPIC: 22.51476645
Trace = 148.12837101
Full Tensor:
56.88351172 0.00000000 0.00000000
0.00000000 56.87857965 0.00000000
0.00000000 0.00000000 34.36627964
=======================================================
and converges nicely.