F P R S   www ver:2016 21.287W

Installation: Windows

• Download and unzip stand-alone 64-bit MOPAC2016 for Windows to a desired program folder, I use C:/Sci/mopac.
• If you have a valid license (password for MOPAC2016 file), copy it to the program folder, and create Environment Variable MOPAC_LICENSE=C:\Sci\mopac\ (program folder).
• For a new user unpack the package and follow the instructions in the readme-file to obtain the license and create the password file.
• Edit and use these file associations
• Sample input file: mop

Installation: Linux

• Download and unzip appropriate binary (CentOS-6 for Skoltech) to a desired program folder, I use ~/local/mopac.
• If you have a valid license (password_for_mopac2012 file), copy it to the program folder, and create Environment Variable MOPAC_LICENSE=~/local/mopac (program folder).
• For a new user unpack the package and follow the instructions in the readme-file to obtain the license and create the password file.
• PBS submission script: here. To submit a job run qsub mopac/_pbs -l nodes=1:ppn=4 -N test1

Help

• Manual
• To generate input file for MOPAC from xyz-file you can use Avogadro or OpenBabel programs.
• To save optimized geometry as xyz-file you can use Avogadro or Jmol (write filename.xyz, then delete unnecessary frames).
• To get input geometry from MOPAC output use generated by MOPAC arc-file.

Frequently used keywords

• Input parameters:
  • CHARGE=0
• Keywords determining output:
  • GRAPHF, AUX(MOS=99999,PRECISION=4)
  • FOCK, MECI, MULLIK, LOCALIZE, BONDS, DENSITY, LEWIS
  • LARGE
• Keywords determining the program behavior:
  • 0SCF, 1SCF
• SCF calculations:
  • SYMMETRY, NOSYM, SCFCRT=1.D-9
  • OPEN(2,2)
• CI calculations:
  • C.I.=2, MICROS=xxxx
• Geometry optimization:
  • GNORM=0, LET DDMIN=0.0 GNORM=0.0001
  • ROOT=1 TRIPLET