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View Tab

The View tab is the environment where you open existing files containing a molecular geometry as well as molecular properties

How to open a file?

In DrawMol, you can open a file by different means:

  • Open the "Open panel" by using the "File" > "Open..." Menu (cmd-O shortcut) or the "Open" toolbar item.
  • Drag one or several files into the dock icon.
  • Drag one file to the view that render the molecule.
  • Double click on a file if DrawMol is set as the default app for this kind of file (see cmd-Ion the file in Finder).

    Attention, two files with the same name cannot be opened at the same time

DrawMol recognizes the following file formats and read the following molecular properties in them:

  1. "xyz" file:
    • Molecular geometry
  2. "mol" file (MDL molfile):
    • Molecular geometry
  3. Gaussian "log" file:
    • Molecular geometries and render the last one by default
  4. Gaussian "cube" file:
    • Molecular geometry
    • Cube data
  5. Gaussian formated checkpoint "fchk" file:
    • Molecular geometry
    • Charge
    • Multiplicity
    • Nb of electrons
    • Atomic basis set
    • Molecular orbitals (LCAO coefficients and MO energies)
    • Mulliken Charges
    • ESP Charges
    • Hessian
    • Dipole moment μ (for neutral molecule)
    • Polarizability α
    • First-hyperpolarizability β
    • NMR shielding tensor
    • electric dipole-magnetic dipole polarizability G'
    • electric dipole-electric quadrupole polarizability A
    • Cartesian derivatives of the dipole moment dμ/dX
    • Atomic Axial Tensor AAT
    • Cartesian derivative of the polarizability dα/dX
    • Cartesian derivative of the electric dipole-magnetic dipole polarizability dG'/dX
    • Cartesian derivative of the electric dipole-electric quadrupole polarizability dA/dX
    • Transition energies from the electronic ground state to the electronic excited states
    • Transition of the electric dipole moment from the electronic ground state to the electronic excited states
    • Transition of the magnetic dipole moment from the electronic ground state to the electronic excited states
  6. Gamess-US "log" file:
    • Molecular geometry
    • Charge
    • Multiplicity
    • Nb of electrons
    • Atomic basis set
    • Molecular orbitals (LCAO coefficients and MO energies)
    • Mulliken Charges
    • Vibrational normal modes
    • Dipole moment μ (for neutral molecule)
    • Polarizability α
    • First-hyperpolarizability β
    • Cartesian derivatives of the dipole moment dμ/dX
    • Cartesian derivative of the polarizability dα/dX
  7. Dalton "out" file:
    • Molecular geometry
  8. Molpro "out" file:
    • Molecular geometry
  9. FT1D "data" file:
    • Molecular geometry
    • Periodicity of the 1D unit cell
  10. "data" file: This is a custom ascii format
    • Molecular geometry
    • Hessian
    • Vibrational normal modes
    • Dipole moment μ (for neutral molecule)
    • Polarizability α
    • First-hyperpolarizability β
    • electric dipole-magnetic dipole polarizability G'
    • electric dipole-electric quadrupole polarizability A
    • Cartesian derivatives of the dipole moment dμ/dX
    • Atomic Axial Tensor AAT
    • Cartesian derivative of the polarizability dα/dX
    • Cartesian derivative of the electric dipole-magnetic dipole polarizability dG'/dX
    • Cartesian derivative of the electric dipole-electric quadrupole polarizability dA/dX
    • Transition energies from the electronic ground state to the electronic excited states
    • Transition of the electric dipole moment from the electronic ground state to the electronic excited states
    • Transition of the magnetic dipole moment from the electronic ground state to the electronic excited states
  11. DrawMol "h5mol" file:
    • Molecular geometry
    • Charge
    • Multiplicity
    • Nb of electrons
    • Atomic basis set
    • Molecular orbitals (LCAO coefficients and MO energies)
    • Mulliken Charges
    • ESP Charges
    • Hessian
    • Dipole moment μ (for neutral molecule)
    • Polarizability α
    • First-hyperpolarizability β
    • NMR shielding tensor
    • electric dipole-magnetic dipole polarizability G'
    • electric dipole-electric quadrupole polarizability A
    • Cartesian derivatives of the dipole moment dμ/dX
    • Atomic Axial Tensor AAT
    • Cartesian derivative of the polarizability dα/dX
    • Cartesian derivative of the electric dipole-magnetic dipole polarizability dG'/dX
    • Cartesian derivative of the electric dipole-electric quadrupole polarizability dA/dX
    • Transition energies from the electronic ground state to the electronic excited states
    • Transition of the electric dipole moment from the electronic ground state to the electronic excited states
    • Transition of the magnetic dipole moment from the electronic ground state to the electronic excited states
    • The UI parameters associated to the different options under the "View" tab.