[Debichem-devel] Bug#872849: psi4: Reconfigure libderiv for higher angular momentum

[Georg]

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