Hi everyone I am tring to run the Siesta program with LDA functional to evaluate the electron reduction potential of a molecule. The target molecule has triple degenerate HOMOs, thus the -3 charged molecule could have a quartet spin multiplicity.
The keywords i used for -3 charged molecule are : SpinPolarized true FixSpin true TotalSpin 3.0 is it right? Any message is welcomed. Best wishes, Yoon =========================================== Yoon Jeong Choi Ph.D. course Dept. of Chemistry, KAIST, Yusong-Gu,Daejeon, Korea T) +82-42-869-2821 F) +82-42-869-2810 http://qclab.kaist.ac.kr ===========================================
