I did a test to see if I could obtain Dipole moments with MBD using this input:
$molecule
3 1
Al 0.00000000000000 0.00000000000000 0.00000000000000
O 1.80185960291498 -0.00000982662585 -0.22421140724593
H 2.51639802970329 0.87356529080086 -0.12246105621416
H 2.51638889484236 -0.87359208188566 -0.12245800808720
$end
$rem
JOBTYPE DIPOLE
IDERIV 0
METHOD HF
MAX_SCF_CYCLES 100
BASIS aug-cc-pVQZ
MBDVDW MBD_SP
MBDVDW_BETA 10000
SCF_CONVERGENCE 10
THRESH 14
$end
And I got this error:
+------------------------------------------+
| END Calculate Hirshfeld volumes |
+------------------------------------------+
continuing MBD-vdW initialization
--------------------------------------------------
LibMBD called for the MBD step
Number of frequency grid points: 21
Energy from LibMBD: 0.000000000000000E+000
No MBD force evaluation
+------------------------------------------+
| END Calculate MBD vdW contributions |
+------------------------------------------+
MBDVDW|MBDVDW
MBD vdW energy contribution: 0.0000000000e+00 au
Will be added to SCF energy
MBDVDW|MBDVDW
Q-Chem fatal error occurred in module scfman/scfman.C, line 5636:
SCF failed to converge
Please submit a crash report at q-chem.com/reporter
Maybe this also a limitation on the LibMBD implementation?
Thanks in advance.