How to run lanthanide complexes Sparkle calculations with MOPAC2012
To run a Sparkle calculation in MOPAC2012, create a data-file with extension .mop which describes a molecular system and specifies the type of calculation that is to be carried out.
The lanthanide sparkles are represented by their respective element symbols like any atom in MOPAC.
Sparkles are overall neutral species
When one uses a lanthanide as an element symbol in MOPAC2012, one is actually introducing an “overall neutral species” in the calculation, that is: a +3 charged sparkle plus three electrons which will be donated to the molecular orbitals of the organic part of the complex. If the whole complex is charged, then this must be indicated with the appropriate CHARGE keyword.
For a Sparkle/RM1 calculation, use the keywords RM1 and SPARKLE in the keyword line.
For a Sparkle/AM1 calculation, use the keywords AM1 and SPARKLE in the keyword line.
For a Sparkle/PM3 calculation, use the keywords PM3 and SPARKLE in the keyword line.
For a Sparkle/PM6 calculation, use the keywords PM6 and SPARKLE in the keyword line.
For a Sparkle/PM7 calculation, use the keyword SPARKLE in the keyword line.
Command MOPAC to run the calculation using that data-file.
Get the desired output on the system from the output files created by MOPAC. MOPAC2012 output files with extension .arc may be confused with some types of compressed files in some Windows systems. Be sure to open them with notepad, or a similar text editor.
MOPAC2012 Input (.mop) and output (.arc) files input and output files for the sample complex [Eu(TREN-1,2-HOIQO)(H2O)2] are provided in the other tabs.