Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 415

APPENDIX 17.2 CALCULATIONS CARRIED OUT FOR THIS
CHAPTER USING THE SPARTAN 02 AND 04 PROGRAMS
Our quantum chemical calculations were carried out with the Spartan
02 and Spartan 04 programs by Wavefunction, Inc., Irvine, California,
USA. Spartan 02 was used only to obtain the Raman spectra. All other
calculations were done with Spartan 04 using the RB3LYP method with
the 6-311G* base set. In most cases, the final geometry was computed
directly from the initial construct. In other cases, the final calculation
was preceded by MMFF molecular mechanics and PM3 semi-empirical
treatments.
Here is the example of the setup for the geometry optimization of 4O1(s):
Method: RB3LYP; basis set: 6-311G*; number of shells: 26; number
of basis functions: 78.
Properties available: Energy; HOMO energy; LUMO energy; Dipole
moment; Area of molecule; Volume of molecule.