From chemistry-request@www.ccl.net Sun Nov 8 04:45:07 1998 Received: from unet.univie.ac.at (unet.univie.ac.at [131.130.230.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA10551 Sun, 8 Nov 1998 04:45:05 -0500 (EST) Received: from brain (uvo-37.univie.ac.at [131.130.230.37]) by unet.univie.ac.at (8.8.8/8.8.7) with ESMTP id KAA76524 for ; Sun, 8 Nov 1998 10:44:57 +0100 From: "Alexander Klinsky" To: Subject: GAMESS-US: Problems with $POINTS group Date: Sun, 8 Nov 1998 10:35:51 +0100 Message-ID: <000101be0afb$2c7cd480$0100a8c0@brain> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear colleagues ! I am trying to calculate the electrostatic potential at given cartesian coordinates as stated in the manual with the $POINTS group. But how do i have to format this group This is my input $CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=ANGS $END $SYSTEM TIMLIM=600 MEMORY=200000 $END $SCF DIRSCF=.True. $END $GUESS GUESS=HUCKEL $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $ELPOT IEPOT=1 WHERE=POINTS OUTPUT=BOTH $END $POINTS BOHR 1 0.0 0.0 0.0 $END $DATA methan.inp C1 C 6 0 0 0 H 1 0 0 -1.1 H 1 0 1.037 .367 H 1 -.898 -.519 .367 H 1 .898 -.519 .367 $END As you can see i am trying a rather simple example to calculate the mep at the point 0.0 0.0 0.0 But the output is just ILLEGAL CHOICE OF UNITS $DATA EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:21:38 LT 8-NOV-1998 Thanks for your help Alexander Klinsky Institute of theoretical & radiation chemistry Univ. of Vienn, Austria