CCL: Gamess ECP problem
- From: Daniel Fernando Coimbra
<danielfcoimbra__gmail.com>
- Subject: CCL: Gamess ECP problem
- Date: Mon, 03 Dec 2012 03:53:46 -0200
Sent to CCL by: Daniel Fernando Coimbra [danielfcoimbra++gmail.com]
When you are reading a repeated ECP you should not give it again, just
the first line, as stated in the manual.
$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
$END
Em 02/12/2012 16:41, Arik Cohen arikco*fh.huji.ac.il escreveu:
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
--
Daniel Fernando Coimbra
Grupo de Estrutura Eletrônica Molecular
Departamento de Química
Universidade Federal de Santa Catarina