| .. |
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basis.B.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.BF.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.BF.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.BF.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.BH.cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.Be++.aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Be++.aug-cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Be++.aug-cc-pvtz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Be++.cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Be.6-31+g_star
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.Be.6-31g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Be.6-31g_star
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Be.aug-cc-pvdz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.Be.aug-cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Be.aug-cc-pvtz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.Be.cc-pv5z
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.Be.cc-pvdz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.Be.cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.Be.cc-pvtz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.Be.sto-3g
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.Bo
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removing examples
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2019-03-19 10:18:03 +01:00 |
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basis.C.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.C2-cc-pvdz
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occnum
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2020-09-11 11:55:04 +02:00 |
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basis.C2.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.C2H2.aug-cc-pvtz
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new examples
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2020-06-07 09:59:36 +02:00 |
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basis.C2H4.aug-cc-pvtz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.CH+.cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.CH.aug-cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.CH.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.CH2O.aug-cc-pvdz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.CH2O.aug-cc-pvtz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.CN3.aug-cc-pvdz
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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basis.CN3.aug-cc-pvtz
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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basis.CO.aug-cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.CO.aug-cc-pvtz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.CO.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.CO.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.CO.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.CO.sto-3g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.F.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.F2.aug-cc-pvdz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.F2.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.F2.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.F2.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.H.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.H.sto-3g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.H2.6-31g
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more examples
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2020-03-21 21:14:07 +01:00 |
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basis.H2.6-311g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.H2.aug-cc-pv5z
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.H2.aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.H2.aug-cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.H2.aug-cc-pvtz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.H2.aug-mcc-pv8z
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.H2.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.H2.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.H2.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.H2.pipis
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.H2.sto-3g
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more examples
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2020-03-21 21:14:07 +01:00 |
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basis.H2O.aug-cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.H2O.aug-cc-pvtz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.H2O.cc-pvdz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.H2O.cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.H2O.cc-pvtz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.HCl.aug-cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.HCl.aug-cc-pvtz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.HCl.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.HCl.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.HCl.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.HF.cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.HF.cc-pvtz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.HNO++.6-31+g_star
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.HNO.6-31+g_star
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.HNO.aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.HNO.aug-cc-pvtz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.6-31g
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.He.aug-cc-pv5z
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.aug-cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.aug-cc-pvtz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.cc-pv5z
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.cc-pvdz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.He.cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.cc-pvtz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.He.d-aug-cc-pv5z
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.d-aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.d-aug-cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.d-aug-cc-pvtz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.He.sto-3g
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more examples
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2020-03-21 21:14:07 +01:00 |
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basis.HeH+.sto-3g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Hu
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ppRPA orlando orthogonalization
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2020-03-07 08:58:50 +01:00 |
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basis.Li+.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Li.cc-pvdz
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Li.sto-3g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.LiF.aug-cc-pvdz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.LiF.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.LiF.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.LiF.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.LiH.aug-cc-pvdz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.LiH.cc-pvdz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.LiH.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.LiH.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.N2.aug-cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.N2.aug-cc-pvqz
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new basis
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2020-06-04 13:08:31 +02:00 |
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basis.N2.aug-cc-pvtz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.N2.cc-pvdz
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examples
|
2020-01-17 17:35:40 +01:00 |
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basis.N2.cc-pvqz
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QP solutions
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2020-02-12 12:25:24 +01:00 |
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basis.N2.cc-pvtz
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examples
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2020-01-17 17:35:40 +01:00 |
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basis.N2.sadlej+
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new examples
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2020-06-07 09:59:36 +02:00 |
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basis.Ne.6-31g
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Ne.6-31g_star
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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basis.Ne.cc-pvdz
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +02:00 |
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basis.Ne.cc-pvqz
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more examples
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2020-04-16 17:02:57 +02:00 |
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basis.Ne.cc-pvtz
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more examples
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2020-03-17 21:34:59 +01:00 |
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basis.SiH4.aug-cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.SiH4.cc-pvdz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.SiH4.cc-pvtz
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more examples
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2020-04-23 23:14:14 +02:00 |
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basis.Sp.Pl0
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sp.Pl1
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sp.Pl2
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sp.Pl3
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sp.Pl4
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sp.Pl5
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new examples
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2019-10-06 22:37:51 +02:00 |
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basis.Sph.Ylm0
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adding files
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2019-05-07 22:57:57 +02:00 |
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basis.Sph.Ylm1
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removing examples
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2019-03-19 10:18:03 +01:00 |
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basis.Sph.Ylm2
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removing examples
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2019-03-19 10:18:03 +01:00 |
|
basis.Sph.Ylm3
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removing examples
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2019-03-19 10:18:03 +01:00 |
|
basis.Sph.Ylm4
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removing examples
|
2019-03-19 10:18:03 +01:00 |
|
basis.Sph.Ylm5
|
removing examples
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2019-03-19 10:18:03 +01:00 |
|
basis.Sph.Ylm6
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm7
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm8
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm9
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm10
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm11
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm12
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm13
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm14
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
basis.Sph.Ylm15
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
basis.acrolein.aug-cc-pvdz
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
basis.butadiene.aug-cc-pvdz
|
fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
|
basis.butadiene.cc-pvdz
|
more examples
|
2020-04-23 23:14:14 +02:00 |
|
basis.diacetylene.aug-cc-pvdz
|
fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
|
basis.glyoxal.aug-cc-pvdz
|
fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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molecule.B
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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molecule.BF
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BSE in ppRPA
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2020-03-21 21:09:48 +01:00 |
|
molecule.BH
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BSE2 debug done
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2020-06-02 22:36:56 +02:00 |
|
molecule.BN
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clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.Be
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S^2 for ground state OK
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2020-10-03 22:16:38 +02:00 |
|
molecule.Be++
|
more examples
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2020-04-16 17:02:57 +02:00 |
|
molecule.Be2
|
new examples
|
2019-10-06 22:37:51 +02:00 |
|
molecule.BeO
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.C
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
|
molecule.C2
|
UMP2
|
2020-09-18 13:52:35 +02:00 |
|
molecule.C2H2
|
new examples
|
2020-06-07 09:59:36 +02:00 |
|
molecule.C2H4
|
new basis
|
2020-06-04 13:08:31 +02:00 |
|
molecule.CH
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
|
molecule.CH+
|
new basis
|
2020-06-04 13:08:31 +02:00 |
|
molecule.CH2O
|
more examples
|
2020-04-23 23:14:14 +02:00 |
|
molecule.CN3
|
switch to eDFT
|
2020-04-26 16:07:45 +02:00 |
|
molecule.CO
|
dipole RHF OK
|
2020-10-04 09:36:03 +02:00 |
|
molecule.F
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
|
molecule.F2
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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molecule.H
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
|
molecule.H-
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.H2
|
S^2 for ground state OK
|
2020-10-03 22:16:38 +02:00 |
|
molecule.H2O
|
clean up GF
|
2020-06-03 12:06:16 +02:00 |
|
molecule.HCl
|
iterative dynamic correction for BSE
|
2020-05-21 16:13:52 +02:00 |
|
molecule.HF
|
BSE2 debug done
|
2020-06-02 22:36:56 +02:00 |
|
molecule.HNO
|
bug fix in sf-BSE-dyn
|
2020-10-06 16:53:14 +02:00 |
|
molecule.HNO++
|
more examples
|
2020-04-16 17:02:57 +02:00 |
|
molecule.He
|
Done with UACFDT
|
2020-10-07 22:51:30 +02:00 |
|
molecule.HeH+
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
molecule.Hu
|
examples
|
2020-01-17 17:35:40 +01:00 |
|
molecule.Li
|
new examples
|
2019-10-06 22:37:51 +02:00 |
|
molecule.Li+
|
spin flip for CIS and TDHF almost done
|
2020-10-05 16:58:19 +02:00 |
|
molecule.Li2
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.LiF
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
molecule.LiH
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
|
molecule.N2
|
dynamic screening in BSE
|
2020-04-23 23:13:15 +02:00 |
|
molecule.Ne
|
UHF is working
|
2019-03-19 11:21:34 +01:00 |
|
molecule.O2
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.O3
|
bug
|
2019-10-28 16:34:09 +01:00 |
|
molecule.O3-OM
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.O3-RM
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.O3-TS
|
clean up
|
2020-01-17 13:45:02 +01:00 |
|
molecule.SiH4
|
more examples
|
2020-04-23 23:14:14 +02:00 |
|
molecule.Sph_2
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_8
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_18
|
adding files
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2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_32
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_50
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_72
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.Sph_98
|
adding files
|
2019-05-07 22:57:57 +02:00 |
|
molecule.acrolein
|
fix bug in BSE triplet
|
2020-06-09 21:24:37 +02:00 |
|
molecule.butadiene
|
more examples
|
2020-04-23 23:14:14 +02:00 |
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molecule.diacetylene
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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molecule.glyoxal
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
Pierre-Francois Loos
1abe13c86d