From owner-chemistry@ccl.net Sun Dec 2 16:06:01 2012 From: "Arik Cohen arikco*fh.huji.ac.il" To: CCL Subject: CCL: Gamess ECP problem Message-Id: <-47958-121202134112-29086-FqCPfZB23ZySwGnzasRVgg(~)server.ccl.net> X-Original-From: "Arik Cohen" Date: Sun, 2 Dec 2012 13:41:11 -0500 Sent to CCL by: "Arik Cohen" [arikco/a\fh.huji.ac.il] Dear Users, The following problem is encountered: -------------- ECP POTENTIALS -------------- **** ERROR READING VARIABLE IZCORE CHECK COLUMN 14 4 ----- F POTENTIAL ----- ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Dec 2 20:16:30 2012 The following $ECP group was entered: $ECP H-ECP NONE XE-ECP GEN 46 3 4 ----- F POTENTIAL ----- -1.55970502 2 1.01709998 -15.16583157 2 2.86500001 -46.30687714 2 8.77820015 -27.95412636 1 27.58219910 6 ----- S-F POTENTIAL ----- 36.07062149 2 1.21659994 -121.68736267 2 1.43320000 216.33111572 2 1.90880001 -141.30160522 2 2.54670000 14.52881813 1 3.62890005 7.16804600 0 1.17019999 6 ----- P-F POTENTIAL ----- -98.59880066 2 1.30900002 220.61213684 2 1.72119999 -188.76565552 2 2.19219995 32.74736404 2 4.44519997 36.21157455 1 1.00699997 5.22042418 0 17.57859993 6 ----- D-F POTENTIAL ----- -42.51721954 2 0.98509997 140.33753967 2 1.12979996 -187.88984680 2 1.43889999 125.39317322 2 1.84700000 34.53021240 1 6.09460020 7.17969799 0 17.32480049 C-ECP NONE XE-ECP GEN 46 3 4 ----- F POTENTIAL ----- -1.55970502 2 1.01709998 -15.16583157 2 2.86500001 -46.30687714 2 8.77820015 -27.95412636 1 27.58219910 6 ----- S-F POTENTIAL ----- 36.07062149 2 1.21659994 -121.68736267 2 1.43320000 ... Each atom was defined $END is it a space that is missing, etc'? I thank you in advance for your help Arik