! 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. This documentation site is for Avogadro 2, currently in development. It is easy to install if you use Avogadro 1.1.1 for Windows, only to download cp2kinputextension. It offers flexible high quality rendering and a powerful plugin architecture. ! psi::Molecule::symmetrize(double, bool) ! Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. 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 uses Open Babel to read CIF files, and unfortunately, OB versions before v3 would break molecules such that all atoms fit within the unit cell. 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. mopac.py nwchem.py orca.py psi4.py pyscf.py qchem.py terachem.py. sci-chemistry/autodockvina sci-chemistry/avogadro2 sci-chemistry/azara. ! The most recent 5 function calls were: ! View avogadro2-libs-1.95.1-8.el8 in EPEL 8. net-im/prosody net-im/psi net-im/purple-events net-im/pyicq-t net-im/qtox. ! 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
0 Comments
Leave a Reply. |
Details
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |