Subject: f orbitals in Hartree-Fock programs

From: [email-masked] (laurent JOUBERT)
Date: Thu, 21 Mar 1996 13:15:51 +0100

Dear Netters,

It's well known that Gaussian 92 (or 94) can't compute derivatives of
integrals using higher than d functions with ECP's.
It seems there is the same problem with Gamess, but I'm not sure indeed ...

1) Does anybody know another Hartree-Fock calculations program which can
compute
   these derivatives of integrals ?

2) Stuttgart's ECP's include f orbitals in core for lantanides elements.
   Does anybody know other ECP's also including f orbitals in core ?
   (Stevens' ECP's don't include them in core)

Thanks in advance for your answers.

Laurent JOUBERT

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                         Laurent JOUBERT

          Ecole Nationale Superieure de Chimie de Paris
      Laboratoire d'Electrochimie et de Chimie Analytique
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