Package: psi4
Version: 1:1.0-1+b1
Severity: normal
Dear Maintainer,
* What led up to the situation?
Running a KS/CC-PVQZ H2O computation with geometry optimisation
* What exactly did you do (or not do) that was effective (or
ineffective)?
Applying the cc-pvqz basis set. Smaller sets (e. g. cc-pvtz or cc-pvdz) were ok.
* What was the outcome of this action?
In the output file there is an error message:
ERROR: ERI - libderiv cannot handle angular momentum this high.
In a fresh object directory, reconfigure libderiv for higher angular
momentum, then recompile.
An error has occurred python-side. Traceback (most recent call last):
File "<string>", line 33, in <module>
File "/usr/share/psi/python/driver.py", line 1023, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone,
**kwargs)
File "/usr/share/psi/python/driver.py", line 592, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule,
**kwargs)
File "/usr/share/psi/python/procedures/proc.py", line 2513, in
run_dft_gradient
wfn = run_scf_gradient(name, **kwargs)
File "/usr/share/psi/python/procedures/proc.py", line 1709, in
run_scf_gradient
grad = psi4.scfgrad(ref_wfn)
RuntimeError: X<BB><CE><D0>%^?
* What outcome did you expect instead?
The application running successfully to the end
-- System Information:
Debian Release: buster/sid
APT prefers unstable
APT policy: (500, 'unstable')
Architecture: amd64 (x86_64)
Kernel: Linux 4.12.0-1-amd64 (SMP w/2 CPU cores)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8),
LANGUAGE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash
Init: systemd (via /run/systemd/system)
Versions of packages psi4 depends on:
ii libblas3 [libblas.so.3] 3.7.1-1
ii libc6 2.24-15
ii libchemps2-2 1.8.4-2
ii libgcc1 1:7.2.0-1
ii libgomp1 7.2.0-1
ii libhdf5-100 1.10.0-patch1+docs-4
ii libint1 1.1.6-2+b1
ii liblapack3 [liblapack.so.3] 3.7.1-1
ii libpython2.7 2.7.13-4
ii libstdc++6 7.2.0-1
ii libsz2 0.3.2-2
ii psi4-data 1:1.0-1
ii zlib1g 1:1.2.8.dfsg-5
psi4 recommends no packages.
psi4 suggests no packages.
-- no debconf information
