Opimization fails with traceback error using B97M-V functioanl

1

Hi,
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
exec(content)
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)

RuntimeError:
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
“”",“CCl4”)
core.IO.set_default_namespace(“CCl4”)
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.

Thanks,
vtr2219

2

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.)

3

I’m using PSI4 version 1.3.2

4

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

vtr2219