Codebase list votca-xtp / debian/1.6.3-1 share / packages / gaussian.xml

Tree @debian/1.6.3-1 (Download .tar.gz)

gaussian.xml @debian/1.6.3-1

  <name help="name of dft package">gaussian</name>
  <executable help="executable command for package">g03</executable>
  <scratch help="directory to use for temp files of package">/tmp/gaussian</scratch>
  <basisset  help="basiset to use">ubecppol</basisset>
<ecp help="Pseudo potential to use, Delete if you do not want to use ecps">ecp</ecp>
  <charge help="charge of system">0</charge>
  <spin help="multiplicity of qm configuration">1</spin>  
  <options help="additional options that should be written to input file"># pop=minimal pbepbe/gen pseudo=read punch=mo nosymm test</options>
  <memory  help="maximum memory code should use">1Gb</memory>
  <cleanup help="files to delete identified by fileending"></cleanup>