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#1 2025-04-25 08:20:30
- lwang
- Member
- Registered: 2024-10-14
- Posts: 13
Molcas inline base group
Dear all:
I want to test how to add the base group I want to the input file of molcas, but there is a problem, how can this be solved?
Below is my input file：
&GATEWAY
Expert
Basis set
H / inline
1.00 1
* S-type functions
5 3
1.301000E+01
1.962000E+00
4.446000E-01
1.220000E-01
0.0297400
1.968500E-02 0.000000E+00 0.00000000
1.379770E-01 0.000000E+00 0.00000000
4.781480E-01 0.000000E+00 0.00000000
5.012400E-01 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* P-type functions
2 2
7.270000E-01
0.1410000
1.0000000 0.00000000
0.00000000 1.0000000
H1 0.39901125 0.24970333 0.00000000/Angstrom
H2 -0.88144333 1.15463916 0.00000000/Angstrom
End of basis set
Basis set
O / inline
8.00 2
* S-type functions
10 4
1.172000E+04
1.759000E+03
4.008000E+02
1.137000E+02
3.703000E+01
1.327000E+01
5.025000E+00
1.013000E+00
3.023000E-01
0.0789600
7.100000E-04 -1.600000E-04 0.000000E+00 0.00000000
5.470000E-03 -1.263000E-03 0.000000E+00 0.00000000
2.783700E-02 -6.267000E-03 0.000000E+00 0.00000000
1.048000E-01 -2.571600E-02 0.000000E+00 0.00000000
2.830620E-01 -7.092400E-02 0.000000E+00 0.00000000
4.487190E-01 -1.654110E-01 0.000000E+00 0.00000000
2.709520E-01 -1.169550E-01 0.000000E+00 0.00000000
1.545800E-02 5.573680E-01 0.000000E+00 0.00000000
-2.585000E-03 5.727590E-01 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* P-type functions
5 3
1.770000E+01
3.854000E+00
1.046000E+00
2.753000E-01
0.0685600
4.301800E-02 0.000000E+00 0.00000000
2.289130E-01 0.000000E+00 0.00000000
5.087280E-01 0.000000E+00 0.00000000
4.605310E-01 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* D-type functions
2 2
1.185000E+00
0.3320000
1.0000000 0.00000000
0.00000000 1.0000000
O1 -0.56098875 0.24970333 0.00000000/Angstrom
End of basis set
RICD
>>> EXPORT MOLCAS_MAXITER = 500
&SEWARD
&RASSCF
Charge = 0
spin=1
nActEl=1 0 0
Ras2=1
ciroot =1 1 1Here are some of my output files：
Basis Set 1 Label: H
Basis set is read from library:INLINE
>>>>> Input file for module GATEWAY <<<<<
Expert
Basis set
H / inline
1.00 1
5 3
1.301000E+01
1.962000E+00
4.446000E-01
****** Error *******
1.220000E-01
###############################################################################
###############################################################################
### ###
### ###
### ERROR: Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################Offline
#2 2025-04-25 10:06:50
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,124
Re: Molcas inline base group
Change "0.00000000/Angstrom" to "0.00000000 Angstrom"
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