From DAPPRICH&$at$&ps1515.chemie.uni-marburg.de Mon Nov 21 07:13:32 1994 Received: from Mailer.Uni-Marburg.DE for DAPPRICH /at\ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.9/930601.1506) id GAA20952; Mon, 21 Nov 1994 06:46:31 -0500 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA62591; Mon, 21 Nov 1994 12:46:30 +0100 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.13); Mon, 21 Nov 94 12:47:44 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.13); Mon, 21 Nov 94 12:47:12 GMT+2 To: chemistry \\at// ccl.net From: "Stefan Dapprich" Date: Mon, 21 Nov 1994 12:47:04 MDT Subject: core hamiltonian in GAUSSIAN92 Priority: normal X-Mailer: WinPMail v1.0 (R1) Message-Id: <851D9BB0AE3[ AT ]ps1515.chemie.uni-marburg.de> Dear netters, with the internal option iop(3/33=1), GAUSSIAN92 prints out the one electron integrals S, T, V and H[core] in the AO basis. Does anyone know why it is *not* possible to reproduce the HF energy, i.e. n/2 n/2 E = sum e(i) + sum sum sum c(ri)c(si)H[core](rs) + V[NN] i i r s gives a wrong result. However, if I use the matrix from a pseudopotential calculation, everthing works fine. All responses will be gratefully received. If anyone wants a summary let me know. Stefan ---------------------------------------- "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) ---------------------------------------- Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg GERMANY Phone: ++49-6421-28-5549 Fax: ++49-6421-28-2189 dapprich: at :ps1515.chemie.uni-marburg.de ----------------------------------------