A quadratically convergent reference state optimization procedure

✍ Scribed by Esper Dalgaard

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 427 KB
• Volume: 65
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)80291-2

✦ Synopsis

A qu~dmticalfy comergent procedure for the optimhtion of multiconfigumtionrd reference Ltates is presented snd analyzed. The 0ptim.d reference state is determined from the energy \ruintion principie by means of ZI sequence of unitary tmnsformations of the form c\p(i t)e\p(ir)lO>, xxherc the hermitean operators h and K generate transformations of orbitats and correkttion coefficients. respectiveI>_ Sampie czlcul.ttions xe cxricd out within the Pariser-Parr-Pople model using 3 correlated reference st.tte suxaested by Clementi md Vedlnrd_ l-or the systems considered so fzu, convergence is achieved after 2-4 tmnsformxionr