|
Ar
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
B_6_31G_FCI
|
little correction
|
2018-10-18 15:08:30 -07:00 |
|
Be_631G_FCI
|
Be FCI calc. for 6-31G basis set
|
2018-10-18 10:14:11 -07:00 |
|
Be_ccpvdz
|
cleanup duplicate chem library inputs
|
2018-10-20 11:47:44 -07:00 |
|
BeH2_6-31g_FCI
|
FCI results for BeH2 in 6-31G basis set
|
2018-10-18 14:43:03 -07:00 |
|
C20
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
C20_50orbital_model
|
C20 large example
|
2019-02-08 09:12:29 -08:00 |
|
CH4_STO6G_FCI
|
CH4 FCI results for STO-6G basis set
|
2018-10-18 10:42:26 -07:00 |
|
F2
|
F2 molecule
|
2018-10-18 15:17:52 -07:00 |
|
H2_n
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
H2O_PES
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
H4
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
H4_dimer_FCI
|
H4 dimer at various seperations
|
2018-10-19 13:02:32 -07:00 |
|
H10
|
H10 outputs for chem library tests
|
2019-03-13 11:47:02 -07:00 |
|
I2-
|
I2 anion
|
2018-10-20 16:09:44 -07:00 |
|
LiH+_FCI_sto_3g
|
Another open-shell system LiH+
|
2018-10-18 15:11:40 -07:00 |
|
LiH_sto3g_FCI
|
LiH sto-3g fci results
|
2018-10-18 14:34:45 -07:00 |
|
N2
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
|
O3
|
clean up of file names. removing some duplicates
|
2018-10-20 11:38:52 -07:00 |
