Please, download and install MOPAC2012.
While you wait for the MOPAC2012 password to arrive (it takes about three days), it is a good idea to practice drawing complexes in GABEDIT.
Thus, please, download, install, and learn how to use GABEDIT.
Study your lanthanide complex
CCDC: FOCQOD
Aqua-nitrato-bis(cis,cis-1,3,5-trihydroxycyclohexane)-europium(iii)
SUMMARY OF RM1 CALCULATION, Site No: XXXXX
MOPAC2012 (Version: 14.014L)
Fri Jan 31 11:11:29 2014
No.******************************************************************************* ** Site#: XXXXX For non-commercial use only Version 14.014L 64BITS** ******************************************************************************* ** Cite this work as: ** ** ** ** (a) MOPAC2012, James J. P.
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD Eu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.40130002 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.41329998 +1 73.3188915 +1 0.0000000 +0 1 2 0 0.0000 O 2.41560004 +1 136.1522283 +1 -148.2264506 +1 1 2 3 0.0000 O 2.42759994 +1 75.8189429 +1 -83.0164816 +1 1 2 3 0.0000 O 2.44019999 +1 140.7590793 +1 83.3544198 +1 1 2 3
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.
Author(s): Michael Seitz and Nicola Alzakhem
Publication year: 2010
Journal / Book title: JOURNAL OF CHEMICAL INFORMATION AND MODELING
