Extension of the PS-GVB electronic structure code to transition metal complexes

✍ Scribed by Mainz, Daniel T.; Klicic, Jasna J.; Friesner, Richard A.; Langlois, Jean-Marc; Perry, Jason K.

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 173 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19971130)18:15<1863::aid-jcc3>3.0.co;2-m

✦ Synopsis

We have developed a parameterization enabling ab initio electronic structure calculation via the PS-GVB program on transition-metalcontaining systems using two standard effective core potential basis sets. Results are compared with Gaussian-92 for a wide range of complexes, and superior performance is demonstrated with regard to computational efficiency for single-point energies and geometry optimization. Additionally, the initial guess strategy in PS-GVB is shown to provide considerably more reliable convergence to the ground state.