Subject: ECP with lmax=5 (G94)

From: [email-masked] (Laurent Joubert)
Date: Thu, 30 May 1996 11:35:45 +0200

Dear Netters,

I'm actually doing some calculations on Hf compounds, using Stuttgart's ECPs.
But I have a problem with Hf ECP.

For this atom, lmax=5 and Gaussian 94 creates this error :
OPERATION ON FILE OUT OF RANGE.
FILEIO: IOPER= 1 IFILNO(1)=  -582 LEN=     120 IPOS=       0 Q=        27063700

For Zr, with lmax=4, I don't have any problem.

Thanks in advance for your answers.

Laurent Joubert

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                   Laurent JOUBERT (PhD student)

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