#Jmol xyz example manual#
#Jmol xyz example full#

This will create two files .dat and .stk. Orca_mapspc jobname.out IR -x0300 -x14000 # Note the x0 and x1 symbols before the 3 values. Plotting an IR spectrum in the region 300-4000 cm -1 using default broadening (requires ORCA outputfile from a NumFreq job) kw coeffitient for the line width calculated as kw*sqrt(energy) The program creates simple text files containing energies and intensities that can then be plotted using any plotting program ( e.g. The orca_mapspc program (part of the ORCA package) can be used to create spectra from an ORCA spectroscopy calculation. If more information is needed in each optimization step (for example to monitor the electronic structure through the population analysis during the optimization) use this:

#Jmol xyz example full#

ORCA reduces printing in geometry optimization steps by default (prints full output in the first and last steps only). To print the molecular orbitals in the outputfile: To print the basis set in the outputfile, use:

#Jmol xyz example manual#

Specific printing options (see manual for a full list) The !LargePrint option will in addition to Normalprint print the full basis set, composition of the guess orbitals, the final molecular orbitals and density (these outputfiles can easily become very large in filesize). The !NormalPrint option will in addition to Smallprint, print a Löwdin orbital analysis (useful to analyze the MOs) and more detailed SCF iteration output. The default printing setting in ORCA ( Smallprint ) will in addition print some basis set information, SCF settings, minimal Mulliken, Löwdin and Mayer population analysis. This will only print coordinates, grid information, SCF iterations, orbital energies and property output. don't want ORCA to print a lot of electronic structure information during a geometry optimization (because usually you only care about the electronic structure at the optimized geometry).įor minimal printing use !MiniPrint. Having ORCA print too much leads to too large outputfiles, affecting disk space over time, while sometimes it is useful to have ORCA print output that it by default does not print. Multiwfn : Various wavefunction/orbital/density analysis as well as visualization of isosurfaces, contour plots, graphsĬontrolling what and how much information ORCA prints to the outputfile: this is a balance between too little information and too much information. Can produce very high quality graphics.Īlso note that ORCA includes a number of other command-line helper programs that prepares ORCA output for later visualization (see below). IboView: Visualization of orbitals and densities. Use: orca_2mkl basename -molden to create a Molden file (where basename is the calculation name without file extension). Convenient for opening up Molden files that can be created by ORCA and be used for visualization of orbitals, geometries, frequencies etc. Visualization of orbitals and densities through Cube files and PLT files.

See the script page for a nice script to automate visualization of Cube files (can be created by ORCA).Ĭhimera: Visualization of xyz coordinates. Visualization of orbitals and densities through Cube files.

VMD: Visualization of xyz coordinates and MD trajectories. Recent version with extended ORCA support: ORCA input generator, vibration visualization, direct visualization of orbitals from output and spectra display. Opens xyz coordinate and trajectory files. Winebottler or WineHQ )Īvogadro: Good molecular builder. Can render orbitals from MO coefficients if present in output. Allows visualization of orbitals from outputfile. Opens ORCA output directly and show optimization steps and frequencies. Various GUI programs that can visualize results from ORCA output and/or create coordinates/inputfiles are available:Ĭhemcraft: Good molecular builder.