RIJK input format changed in recent versions of OpenMolcas
Dear (Open)Molcas developers,
The RIJK input format seems changed in recent versions of OpenMolcas. The following input file is normally terminated for v20.10, but abort for v22.10 (and higher).
&GATEWAY
Basis set
O.cc-pvdz-jkfit..9s4p1d.3s2p1d. / inline
8. 2
* S-type functions
9 3
1.172000000E+04
1.759000000E+03
4.008000000E+02
1.137000000E+02
3.703000000E+01
1.327000000E+01
5.025000000E+00
1.013000000E+00
3.023000000E-01
7.096459470E-04 -3.144434120E-04 0.000000000E+00
5.467272290E-03 -2.482137680E-03 0.000000000E+00
2.782311860E-02 -1.231635540E-02 0.000000000E+00
1.047477400E-01 -5.053891730E-02 0.000000000E+00
2.829208460E-01 -1.393849030E-01 0.000000000E+00
4.484952390E-01 -3.250774950E-01 0.000000000E+00
2.708168850E-01 -2.298483080E-01 0.000000000E+00
1.545029160E-02 1.095379350E+00 0.000000000E+00
0.000000000E+00 0.000000000E+00 1.000000000E+00
* P-type functions
4 2
1.770000000E+01
3.854000000E+00
1.046000000E+00
2.753000000E-01
6.267916630E-02 0.000000000E+00
3.335365660E-01 0.000000000E+00
7.412396420E-01 0.000000000E+00
0.000000000E+00 1.000000000E+00
* D-type functions
1 1
1.185000000E+00
1.000000000E+00
O1 0.000000 0.000000 0.062007 Angstrom
End of basis set
Basis set
H.cc-pvdz-jkfit..4s1p.2s1p. / inline
1. 1
* S-type functions
4 2
1.301000000E+01
1.962000000E+00
4.446000000E-01
1.220000000E-01
3.349872640E-02 0.000000000E+00
2.348008010E-01 0.000000000E+00
8.136829580E-01 0.000000000E+00
0.000000000E+00 1.000000000E+00
* P-type functions
1 1
7.270000000E-01
1.000000000E+00
H1 0.000000 -0.783976 -0.492052 Angstrom
End of basis set
Basis set
H.cc-pvdz-jkfit..4s1p.2s1p. / inline
1. 1
* S-type functions
4 2
1.301000000E+01
1.962000000E+00
4.446000000E-01
1.220000000E-01
3.349872640E-02 0.000000000E+00
2.348008010E-01 0.000000000E+00
8.136829580E-01 0.000000000E+00
0.000000000E+00 1.000000000E+00
* P-type functions
1 1
7.270000000E-01
1.000000000E+00
H2 0.000000 0.783976 -0.492052 Angstrom
End of basis set
RIJK
&SEWARD
&SCF
Charge= 0
Spin= 1
FILEORB= h2o.INPORB
Files are attached hereh2o.zip
(Please note that the auxbasis file CC-PVDZ-JKFIT
need to be put into $MOLCAS/basis_library/jk_Basis/
before running pymolcas
)
Would you please tell me the correct RIJK input format for recent versions? If you are so kind as to offer a valid input example, I may figure it out by myself.
Thanks a lot.
Edited by Jingxiang Zou