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mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
QuAcK/input/basis_psi4
2025-04-22 15:58:07 +02:00

63 lines
1.6 KiB
Plaintext

****
C 0
S 10 1.00
8.236000E+03 5.310000E-04
1.235000E+03 4.108000E-03
2.808000E+02 2.108700E-02
7.927000E+01 8.185300E-02
2.559000E+01 2.348170E-01
8.997000E+00 4.344010E-01
3.319000E+00 3.461290E-01
9.059000E-01 3.937800E-02
3.643000E-01 -8.983000E-03
1.285000E-01 2.385000E-03
S 10 1.00
8.236000E+03 -1.130000E-04
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2.808000E+02 -4.540000E-03
7.927000E+01 -1.813300E-02
2.559000E+01 -5.576000E-02
8.997000E+00 -1.268950E-01
3.319000E+00 -1.703520E-01
9.059000E-01 1.403820E-01
3.643000E-01 5.986840E-01
1.285000E-01 3.953890E-01
S 1 1.00
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S 1 1.00
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P 5 1.00
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4.133000E+00 8.686600E-02
1.200000E+00 2.902160E-01
3.827000E-01 5.010080E-01
1.209000E-01 3.434060E-01
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D 1 1.00
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F 1 1.00
7.610000E-01 1.000000E+00
****
H 0
S 5 1.00
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1.159000E+00 2.028220E-01
3.258000E-01 5.039030E-01
1.027000E-01 3.834210E-01
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3.258000E-01 1.000000E+00
S 1 1.00
1.027000E-01 1.000000E+00
P 1 1.00
1.407000E+00 1.000000E+00
P 1 1.00
3.880000E-01 1.000000E+00
D 1 1.00
1.057000E+00 1.000000E+00
****