Opimization fails with traceback error using B97M-V functioanl

I tried optimizing geometry of CCl4 molecule using B97M-V functional. I ran into the below traceback error.
Traceback (most recent call last):
File “/scr/vadicher/PSi4/exec/bin/psi4”, line 287, in
File “”, line 30, in
File “/scr/vadicher/PSi4/exec/lib//python3.7/site-packages/psi4/driver/driver.py”, line 1052, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/scr/vadicher/PSi4/exec/lib//python3.7/site-packages/psi4/driver/driver.py”, line 691, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/scr/vadicher/PSi4/exec/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 2073, in run_scf_gradient
grad = core.scfgrad(ref_wfn)

Fatal Error: V: RKS cannot compute VV10 gradient contribution.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libfock/v.cc on line: 985
The most recent 5 function calls were:

Printing out the relevant lines from the Psithon --> Python processed input file:
Cl5 1.0307787055 -1.0307787055 -1.0307787055
core.set_global_option(“BASIS”, “6-31g”)
core.set_global_option(“GEOM_MAXITER”, 100)
–> optimize (‘scf’, dft_functional=‘B97M-V’)

Psi4 stopped on: Thursday, 16 July 2020 10:25AM
Psi4 wall time for execution: 0:01:17.17

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.

I also ran into the same issue using other DFT functionals ( PBEH-3C, LC-VV10, VV10).

My input file content is pasted below
-bash-4.2$ cat CCl4.in
memory 500 mb
molecule CCl4 {
C1 0.0000000000 0.0000000000 0.0000000000
Cl2 1.0307787055 1.0307787055 1.0307787055
Cl3 -1.0307787055 -1.0307787055 1.0307787055
Cl4 -1.0307787055 1.0307787055 -1.0307787055
Cl5 1.0307787055 -1.0307787055 -1.0307787055
set {
basis 6-31g
geom_maxiter 100
optimize (‘scf’, dft_functional=‘B97M-V’)

Help is much appreciated.


We currently have no gradients for VV10 (the -V part).
Numerical gradients are available like this:

optimize ('B97M-V',dertype=0)

PBEh-3c should work though. But you need to have the dftd3 and gcp programs installed.

Which PSI4 version are you using and from what origin (github source code, conda, etc.)

I’m using PSI4 version 1.3.2

Using Optimize('B97m-V, dertyp=0) worked like charm.
Thank you very much for the help !