Dear Developers,
I am using the version 1.3 of PSI4.
I am trying to use the optimize function to carry out a cbs extrapolation of the geometry by using the CFOUR interface to employ its analytic derivatives at both the SCF and CCSD(T) levels of theory.
The version of CFOUR I am using is 1.0.
For testing purposes, I use this input file
molecule {
C -0.0000005354 -0.5581834557 0.0000010991
F 1.1062856823 0.2390086133 0.0000002644
F -1.1062865090 0.2390099455 -0.0000024344
H -0.0000009557 -1.1553525022 -0.9121077097
H 0.0000023178 -1.1553551009 0.9121087807
}
memory 18 GB
set {
freeze_core true
cfour_SCF_CONV=8
cfour_LINEQ_CONV=8
cfour_FROZEN_CORE=1
cfour_CC_PROGRAM=ECC
cfour_ABCDTYPE=AOBASIS
cfour_CC_MAXCYC=500
cfour_SCF_MAXCYC=500
cfour_SCF_DAMPING=500
rms_force_g_convergence 8
geom_maxiter 300
}
optimize(cbs, scf_wfn='c4-scf', scf_basis ='cc-pv[tq]z', corl_wfn='c4-ccsd(t)', corl_basis='cc-pv[tq]z') "
But after a while the calculations stopped with the following errors
Traceback (most recent call last):
File "/home/me/psi4conda/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 39, in <module>
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 1052, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 640, in gradient
return name(gradient, kwargs.pop('label', 'custom function'), ptype='gradient', **kwargs)
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver_cbs.py", line 1582, in cbs
response = func(molecule=molecule, **kwargs)
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 691, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/interface_cfour.py", line 375, in run_cfour
if core.variable('CFOUR ERROR CODE'):
File "/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/p4util/python_helpers.py", line 583, in _core_variable
raise KeyError("psi4.core.variable: Requested variable " + key + " was not set!\n")
KeyError: 'psi4.core.variable: Requested variable CFOUR ERROR CODE was not set!\n'
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option("CFOUR_CC_MAXCYC", 500)
core.set_global_option("CFOUR_SCF_MAXCYC", 500)
core.set_global_option("CFOUR_SCF_DAMPING", 500)
core.set_global_option("RMS_FORCE_G_CONVERGENCE", 8)
core.set_global_option("GEOM_MAXITER", 300)
--> optimize(cbs, scf_wfn='c4-scf', scf_basis ='cc-pv[tq]z', corl_wfn='c4-ccsd(t)', corl_basis='cc-pv[tq]z')
Psi4 stopped on: Tuesday, 09 April 2019 06:12PM
Psi4 wall time for execution: 0:00:35.81
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
So, I switched back to PSI4 version 1.2.1; using the same input file this time I got this error:
Traceback (most recent call last):
File “/home/me/psi4conda/bin/psi4”, line 269, in
exec(content)
File “”, line 41, in
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 1111, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 573, in gradient
return name(gradient, kwargs.pop(‘label’, ‘custom function’), ptype=‘gradient’, **kwargs)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver_cbs.py”, line 1509, in cbs
response = func(molecule=molecule, **kwargs)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 638, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/interface_cfour.py”, line 254, in run_cfour
psivar, c4grad, c4mol = qcdb.cfour.harvest(qcdbmolecule, c4out, **c4files)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/qcdb/cfour.py”, line 519, in harvest
outPsivar, outMol, outGrad = harvest_output(c4out)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/qcdb/cfour.py”, line 55, in harvest_output
psivar, c4coord, c4grad = harvest_outfile_pass(outpass)
File “/home/me/psi4conda/lib//python3.6/site-packages/psi4/driver/qcdb/cfour.py”, line 102, in harvest_outfile_pass
print(‘matched nre’)
OSError: [Errno 5] Input/output error
Psi4 stopped on: Wednesday, 10 April 2019 09:15AM
Psi4 wall time for execution: 0:00:42.09
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Please note that I tested the CFOUR binary and it seems to work properly.
Is there anything wrong in my input file?
Many thanks for your help.
Best regards,
Andrea