Technical information and documentation

Contents:

• SVN working notes
  • Merging dcc_group -> users
  • Merging users -> dcc_group
  • Merge trunk -> dcc_group
  • Merging dcc_group -> trunk
  • Troubleshooting
  • SVN scheme
• Qchem compilation notes
  • MAC compilation
  • Example script
• How to use qchem in ATLAS cluster (DIPC)
  • Preliminar information
  • Load custom modules
  • Define scratch dir
  • Run interactive qchem
  • Batch job example
  • Local scratch
  • Launcher script
• How to use qchem in IQTC cluster (UB)
  • Preliminar information
  • Load custom modules
  • Define hostfile (MPI parallel version only)
  • Run interactive qchem
  • Run interactive qchem in batch queue
  • Batch job example parallel OpenMP (single node) [pe SMP] IQTC08
  • Batch job example parallel MPI (multiple nodes) [pe MPI] IQTC04
  • Batch job example parallel MPI (single node) [pe SMP] IQTC04
• How to use qchem in Mare Nostrum (BSC) [Currently not available!]
  • Preliminar information
  • Load custom modules
  • Run interactive qchem
  • Batch job example parallel MPI
• Custom version of Avogadro visualization software
  • Characteristics
  • Repository
  • General instructions
  • Ubuntu instructions
  • Special mac instructions
• On development features
  • RAS-CI implementation scheme
  • RAS-CI Contraction scheme
  • Fragment localization
  • Fractional Orbital Density (FOD)
  • Spin polarization
  • Sequential Diabatization
  • SOC Natural Transition Orbitals (Spinless triplet density matrix NTOs)
  • Wave function analysis of RAS-CI states
  • Notes about diabatization in TDDFT method
• How to write in reStructuredText
  • Math equations
  • Include files
  • Cites
• Development Q-Chem
  • How to add new REM variable
  • How to add new scratch FILE
  • Manage scratch files
  • Memory info inquisition
  • Adding new DFT functionals
  • Basis in tests
  • Angular Momentum
  • Other
• GROMACS
  • python API installation
• Other stuff
  • Websites (group & community seminars)
• How to contribute to this site
• Logos

Indices and tables

• Index

• Search Page