MOLDEN TUTORIAL


MOLDEN allows to visualize molecules and their molecular orbitals from outputs of different QM packages including Gaussian, Gamess, Orca, Jaguar... and is free downloading for academic usage.

HOW TO VISUALIZE ATOM NUMBERS

    1. Open Molden.


    2. Load the structure: Press Read button in the Molden Control Window and select the output file from the Gaussian, Gamess, Orca single point calculation.


    3. Display labels: Click in the Label button in the Molden Control Window and click in Atom Number



HOW TO VISUALIZE THE ORBITALS

    1. Press Dens. Mode in the Molden Control Window, a new window will open.


    2. Press the button Orbital in the Plot Function section and the Molden Orbital Select window will appear. Select different lines to visualize the orbitals.





    3. * To visualize output files from Orca, generate first molden input files with orca_2mkl: orca_2mkl input -molden



JSMOL TUTORIAL


From the e-coupling server you can load and visualize molecules and its orbitals with JSMOL. JSMOL can support outputs from different QM packages, including Gaussian, Gamess, Orca, Jaguar and allows us to check atom numbers and visualize different molecular orbitals.

HOW TO VISUALIZE ATOM NUMBERS

    1. Load the structure (log file ) : Press mouse right button >> File >> Load >> Open Local File


    2. Label the atom numbers: Right button in the mouse >> Style >> Label >> with atom number



HOW TO VISUALIZE THE ORBITALS

    1. Click in the HOMO/LUMO buttons to visualize different orbitals. Detail information about each orbital appears in the left corner.