I have a simple calculation for H2 (geom optimization + vibrational frequencies) using wB97X-V. The input file is given below. Geom optimization and single point run fine, but in the vibrational frequency analysis, the cade just stops at “Calculating analytic Hessian of the SCF energy”. I am running this through IQmol, so I do not have an further information on the crash. It is not due to runtime, however, as the calculation only runs a few seconds before crashing.
I cannot see anything immediately wrong about the calculation. When changing to B3LYP the calculation runs, so it likely has something to do with the range separation. However, I cannot see any indications in the manual that second derivatives with RSHs should not be possible.
Thank you for your suggestions.
Input:
$molecule
0 1
H -4.2404436 1.9483970 0.0000000
H -3.5329804 1.9208335 0.0000000
$end
$rem
BASIS = def2-TZVPPD
GUI = 2
JOB_TYPE = Optimization
METHOD = wB97X-V
SCF_CONVERGENCE = 8
$end
@@@
$molecule
read
$end
$rem
BASIS = def2-TZVPPD
GUI = 2
JOB_TYPE = SP
METHOD = wB97X-V
SCF_CONVERGENCE = 8
$end
@@@
$molecule
read
$end
$rem
BASIS = def2-TZVPPD
GUI = 2
JOB_TYPE = Frequency
METHOD = wB97X-V
SCF_CONVERGENCE = 8
$end