From owner-chemistry@ccl.net Fri Jun 30 13:04:36 1995 Received: from hp720.icqem.pi.cnr.it for claudio@hp720.icqem.pi.cnr.it by www.ccl.net (8.6.10/930601.1506) id NAA00340; Fri, 30 Jun 1995 13:04:24 -0400 From: Message-Id: <199506301704.NAA00340@www.ccl.net> Received: by hp720.icqem.pi.cnr.it (1.37.109.14/16.2) id AA226541832; Fri, 30 Jun 1995 19:03:52 +0200 Date: Fri, 30 Jun 1995 19:03:52 +0200 Subject: Parameters of Slater-Koster Tables (1954) To: chemistry@ccl.net Help me, please, to solve my problem. I have to extract the two-center hopping integrals of the Slater- Koster tables ( Phys.Rev. 94,1498 ( 1954 )) of the d-band. I refer to noninteracting band model for Au in Phys. Rev. B 8, 5532 ( 1973 ), Prakash and Singh. The two center hopping integrals I extract with Slater-Koster procedure, are mistaken in sign and quantity ( Bullet: Solid State Physics 35, particular page 213 ) Do you know this procedure and his use? Do you know some interacting Au s-d tight-binding band structure? claudio@hp720.icqem.pi.cnr.it From owner-chemistry@ccl.net Thu Jul 6 13:05:43 1995 Received: from rzdspc1.informatik.uni-hamburg.de for brock@chemie.uni-hamburg.de by www.ccl.net (8.6.10/930601.1506) id NAA07026; Thu, 6 Jul 1995 13:05:40 -0400 Received: from ocserv.chemie.uni-hamburg.de (ocserv.chemie.uni-hamburg.de [134.100.204.10]) by rzdspc1.informatik.uni-hamburg.de (8.6.12/8.6.12) with SMTP id SAA04661 for ; Thu, 6 Jul 1995 18:51:59 +0200 Received: by ocserv.chemie.uni-hamburg.de (AIX 3.2/UCB 5.64/4.50) id AA24887; Thu, 6 Jul 1995 18:27:15 +0200 From: brock@chemie.uni-hamburg.de (Mathias Brock) Message-Id: <9507061627.AA24887@ocserv.chemie.uni-hamburg.de> Subject: CASSCF in G92 To: chemistry@ccl.net Date: Thu, 6 Jul 1995 18:27:14 +0200 (DFT) Cc: brock@chemie.uni-hamburg.de (Mathias Brock) Dear netters, I tried to get result from CASSCF within G92 with as much as 7 electrons and/or 7 cas-orbitals, but failure by 'orbital rotation by more than 45 degree - possibly wrong orbitals' although the chosen PI-space looked pretty well. (single point worked but no optimisation) At this point of calculation sometimes high coefficients of PT correction are given. Any suggestions from anyone who worked with CAS ? Answer will be summarized to net. Mathias Brock