Posted by Joubert Doriol Loïc on February 11, 2011 at 13:05:03:
Hello.
I want to put the basis in the input file.
So I read the documentation about the basis set format.
When I launch MOLCAS, I receive the following error message in the SEWARD section :
ERROR IN GET_I: TRYING TO READ 2 VALUES
0
>>>>> Input file for module SEWARD <<<<<
Title
benzopyran S0 clo, SACAS(12,11)
basis set
O..... / inline
8. 3
10 4
15330.00
2299.000
522.4000
147.3000
47.55000
16.76000
6.207000
1.752000
0.688200
0.238400
0.000520 0.000009 0.0 0.0
****** Error *******
0.004020 0.000061 0.0 0.0
real 0.10
user 0.01
sys 0.00
--- Stop Module: seward at Fri Feb 11 12:47:04 2011 /rc= _INPUT_ERROR_ ---
--- Stop Module: seward at Fri Feb 11 12:47:04 2011 /rc= _INPUT_ERROR_ ---
User input error
...................................................................................................
...................................................................................................
.....It can only be attributable to human error....................................................
...................................................................................................
Non-zero return code - check program input/output
Here is the corresponding part of my input file :
&SEWARD &END
Title = benzopyran S0 clo, SACAS(12,11)
basis set
O..... / inline
8. 3
* S-type functions
10 4
15330.00
2299.000
522.4000
147.3000
47.55000
16.76000
6.207000
1.752000
0.688200
0.238400
0.000520 0.000009 0.0 0.0
0.004020 0.000061 0.0 0.0
0.020713 0.000269 0.0 0.0
0.081011 0.0 0.0 0.0
0.235963 -0.006969 0.0 0.0
0.442653 -0.060645 0.0 0.0
0.357064 -0.165520 0.0 0.0
0.0 0.0 1.0 0.0
0.0 1.071514 0.0 0.0
0.0 0.0 0.0 1.0
* P-type functions
5 3
34.46000
7.749000
2.280000
0.715600
0.214000
0.04116349 0.0 0.0
0.25776284 0.0 0.0
0.80241927 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
* D-type functions
2 2
2.31400000
0.64500000
1.0 0.0
0.0 1.0
* F-type functions
1 1
1.428000
1.0
1O 1.3386193228 0.2498674063 1.1131555070 /Angstrom
end of basis
Does someone know where does this error come? And how to solve it?
Thanks a lot,
Loïc