Torsiondrive crashes with basis dzvp and b3lyp-d3bj method

Dear users,

The torsiondriver software works properly with basis 6-31g_d_ and b3lyp but it crashes when I used basis dzvp and b3lyp-d3bj method. The error I get while using dzvp/b3lyp-d3bj is below. How can I fix the issue?
My input files are also below and I installed the latest versions of both torsiondrive and psi4 with conda.

Running command:
torsiondrive-launch input.dat dihedrals.txt -v

/home/qasim/anaconda3/bin/torsiondrive-launch input.dat dihedrals.txt -v
Master process started!
1 initial tasks pushed to opt_queue
Restoring from opt_tmp
Successfully loaded 3 cached results
Scan Status at 0 s

First energy for grid_id (180,) = -115.7144367427
Scan Status at 0 s

                                              • o

First energy for grid_id (165,) = -115.7141116987
First energy for grid_id (-165,) = -115.7141116985
Scan Status at 0 s
o + - - - - - - - - - - - - - - - - - - - + o +

Launching new job at opt_tmp/gid_+150/2
Traceback (most recent call last):
File “/home/qasim/anaconda3/bin/torsiondrive-launch”, line 10, in
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 173, in main
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 360, in master
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 588, in launch_opt_jobs
job_path = self.launch_constrained_opt(m, to_grid_id)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 607, in launch_constrained_opt
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 79, in launch_optimize
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 301, in optimize_geomeTRIC, input_files=[‘input.dat’, ‘constraints.txt’], output_files=[‘tdrive.log’, ‘’, ‘qdata.txt’])
File “/home/qasim/anaconda3/lib/python3.7/site-packages/torsiondrive/”, line 104, in run, shell=True, check=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
File “/home/qasim/anaconda3/lib/python3.7/”, line 487, in run
output=stdout, stderr=stderr)
subprocess.CalledProcessError: Command ‘geometric-optimize --prefix tdrive --qccnv --reset --epsilon 0.0 --enforce 0.1 --qdata --psi4 input.dat constraints.txt’ returned non-zero exit status 51.

memory 8 GB

molecule {
0 1
C 0.280 0.770 0.720
O -0.310 2.000 0.360
H -0.070 0.470 1.720
H 1.370 0.870 0.720
H -0.010 0.010 -0.000
H 0.020 2.230 -0.520

set {
basis dzvp

3 1 2 6


Are there any other output or error files? I can’t tell from this whether the fault is with TorsionDrive, GeomeTRIC, or Psi.

Yes, there are other output files. It sounds that something goes wrong with Psi4?


Traceback (most recent call last):
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 532, in calc_new‘psi4%s input.dat’ % self.nt(), cwd=dirname, check=True, shell=True)
File “/home/qasim/anaconda3/lib/python3.7/”, line 487, in run
output=stdout, stderr=stderr)
subprocess.CalledProcessError: Command ‘psi4 input.dat’ returned non-zero exit status 1.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 1878, in main
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 1808, in run_optimizer
progress = Optimize(coords, M, IC, engine, dirname, params)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 1331, in Optimize
return optimizer.optimizeGeometry()
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 1293, in optimizeGeometry
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 166, in calc
result = self.calc_new(coords, dirname)
File “/home/qasim/anaconda3/lib/python3.7/site-packages/geometric/”, line 538, in calc_new
raise Psi4EngineError


Traceback (most recent call last):
File “/home/qasim/anaconda3/bin/psi4”, line 289, in
File “”, line 32, in
File “/home/qasim/anaconda3/lib//python3.7/site-packages/psi4/driver/”, line 696, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 2153, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 2058, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 1364, in scf_helper
disp_energy = scf_wfn._disp_functor.compute_energy(scf_wfn.molecule(), scf_wfn)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 209, in compute_energy
jobrec = qcng.compute(resi, self.engine, raise_error=True)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/qcengine/”, line 64, in compute
executor = get_program(program)
File “/home/qasim/anaconda3/lib//python3.7/site-packages/qcengine/programs/”, line 67, in get_program
raise ResourceError(f"Program {name} is registered with QCEngine, but cannot be found.")

qcengine.exceptions.ResourceError: Program dftd3 is registered with QCEngine, but cannot be found.

Printing out the relevant lines from the Psithon --> Python processed input file:
H 0.0200000 2.2300000 -0.5200000
core.set_global_option(“BASIS”, “dzvp”)
–> gradient(‘b3lyp-d3bj’)

Psi4 stopped on: Friday, 13 September 2019 11:59PM
Psi4 wall time for execution: 0:00:01.23

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

It works properly after I installed dftd3 package.

conda install -c psi4 dftd3

I’m glad to hear that fixed it!

In future, having those other output files is crucial for identifying what went wrong.

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