Files/Avogadro2/lib/avogadro2/scripts/inputG enerators/psi4.py Error running script python.exe. ! psi::Molecule::symmetrize_to_abelian_group(double) !Ĭuriously, if I use a slightly different starting geometry (obtained by symmetrizing the above geometry with Avogadro2, loose setting), the symmetrize function behaves as expected: any tolerance above some small value (2e-6) results in the correct point group, and the above error is never triggered. LIBGLALWAYSSOFTWARE1 wine /path/to/avogadro2.exe. Psi+ is a development branch of Psi with rolling release development model. ! psi::Molecule::symmetrize(double, bool) ! Psi is an XMPP client designed for experienced users.
#Avogadro2 psi4 series#
The Avogadro 1.x series currently has more features, and can be found here. ! psi::PsiException::PsiException(std::_cxx11::basic_string, std::allocator >, char const*, int) ! Avogadro 2 is being developed as part of the Open Chemistry project by an open community, and was started at Kitware as an open source community project.
Proxifier Prox圜ap Prusa Slicer Psalms and Ragas Psi PsychBook. ! The most recent 5 function calls were: ! Avira Phantom VPN Avocode Avogadro2 Awaken AweCleaner AweClone. ! Error occurred in file: /scratch/glick/psi4/psi4/src/psi4/libmints/ ! Printing out the relevant lines from the Psithon -> Python processed input file: Psi::Molecule::symmetrize_to_abelian_group(double) Psi::PsiException::PsiException(std::_cxx11::basic_string, std::allocator >, char const*, int) File "/scratch/glick/psi4/objdir/stage/bin/psi4", line 338, in Įrror occurred in file: /scratch/glick/psi4/psi4/src/psi4/libmints/ on line: 284
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