core hamiltonian in GAUSSIAN92

From: "Stefan Dapprich" <DAPPRICH (+ at +) ps1515.chemie.uni-marburg.de>
Subject: core hamiltonian in GAUSSIAN92
Date: Mon, 21 Nov 1994 12:47:04 MDT

 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 <alpha core
 hamiltonian> 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
 ----------------------------------------