 |
|
|
|
.. (parent) |
|
d |
rwxr-xr-x |
64 |
CVS
|
|
d |
rwxr-xr-x |
4,096 |
obsolete
|
 |
- |
rw-r--r-- |
514 |
Makefile
|
|
- |
rwxr-xr-x |
113,849 |
ccsd_rhf_ao_sv1_diis5.sial
|
|
- |
rw-r--r-- |
110,667 |
ccsd_rhf_ao_sv1_diis5_kraken.sial
|
|
- |
rw-r--r-- |
237,524 |
ccsd_uhf_ao_dist1_diis5.sial
|
|
- |
rw-r--r-- |
223,713 |
ccsd_uhf_ao_sv1_diis5.sial
|
|
- |
rw-r--r-- |
225,812 |
ccsd_uhf_ao_sv2_diis5.sial
|
|
- |
rw-r--r-- |
223,862 |
ccsd_uhf_dropmo.sial
|
|
- |
rw-r--r-- |
200,299 |
ccsd_uhf_mo_dist1_diis5.sial
|
|
- |
rw-r--r-- |
213,645 |
ccsd_uhf_mo_sv1_diis5.sial
|
|
- |
rw-r--r-- |
43,688 |
ccsdpt_rhf_aaa_new.sial
|
|
- |
rw-r--r-- |
43,791 |
ccsdpt_rhf_aaa_new_dist1.sial
|
|
- |
rw-r--r-- |
44,850 |
ccsdpt_rhf_aab_new.sial
|
|
- |
rw-r--r-- |
44,883 |
ccsdpt_rhf_aab_new_dist1.sial
|
|
- |
rw-r--r-- |
62,195 |
ccsdpt_rhf_pp.sial
|
|
- |
rw-r--r-- |
68,426 |
ccsdpt_rhf_pp_new4.sial
|
|
- |
rw-r--r-- |
66,382 |
ccsdpt_uhf_aax_new.sial
|
|
- |
rw-r--r-- |
68,821 |
ccsdpt_uhf_bbx_new.sial
|
|
- |
rw-r--r-- |
87,247 |
ccsdpt_uhf_d2_p1.sial
|
|
- |
rw-r--r-- |
101,811 |
ccsdpt_uhf_pp.sial
|
|
- |
rw-r--r-- |
84,755 |
ccsdpt_uhf_sv1.sial
|
|
- |
rw-r--r-- |
497,829 |
cis_rhf.sial
|
|
- |
rw-r--r-- |
526,673 |
cis_uhf.sial
|
|
- |
rwxr-xr-x |
1,169,338 |
cis_uhf_mo.sial
|
|
- |
rwxr-xr-x |
1,169,719 |
cis_uhf_mo_ao.sial
|
|
- |
rw-r--r-- |
10,853 |
default_jobflows
|
|
- |
rw-r--r-- |
598,941 |
ea_eomcc.sial
|
|
- |
rw-r--r-- |
117,313 |
eccsd_rhf.sial
|
|
- |
rw-r--r-- |
247,264 |
eccsd_uhf.sial
|
|
- |
rw-r--r-- |
159,472 |
elambda_rhf.sial
|
|
- |
rw-r--r-- |
266,993 |
elambda_uhf_ao_sv1.sial
|
|
- |
rwxr-xr-x |
504,396 |
eom_dea.sial
|
|
- |
rwxr-xr-x |
501,215 |
eom_dip.sial
|
|
- |
rw-r--r-- |
81,283 |
eomccsd_density_rhf.sial
|
|
- |
rw-r--r-- |
81,280 |
eomccsd_density_rhf.sial.tjw
|
|
- |
rw-r--r-- |
86,719 |
eomccsd_density_uhf.sial
|
|
- |
rw-r--r-- |
83,214 |
eomccsd_density_uhf.sial.tjw
|
|
- |
rwxr-xr-x |
2,915,084 |
eomccsd_uhf_ao.sial
|
|
- |
rwxr-xr-x |
2,887,876 |
eomccsd_uhf_mo.sial
|
|
- |
rw-r--r-- |
165,905 |
eomccsdpt_rhf_aaa.sial
|
|
- |
rw-r--r-- |
97,071 |
eomccsdpt_rhf_aab.sial
|
|
- |
rwxr-xr-x |
20,331 |
etran_rhf.sial
|
|
- |
rw-r--r-- |
2,968 |
expand_cc.sial
|
|
- |
rw-r--r-- |
2,654 |
expand_ccsd_rhf.sial
|
|
- |
rw-r--r-- |
2,654 |
expand_lccd_rhf.sial
|
|
- |
rw-r--r-- |
2,575 |
expand_lincc.sial
|
|
- |
rw-r--r-- |
2,425 |
expand_linccsd_rhf.sial
|
|
- |
rw-r--r-- |
22,096 |
gradscf.sial
|
|
- |
rw-r--r-- |
242,518 |
guess_scf_uhf_finish.sial
|
|
- |
rwxr-xr-x |
101,083 |
hbar_uhf_ao.sial
|
|
- |
rwxr-xr-x |
99,505 |
hbar_uhf_ao_eaeomcc.sial
|
|
- |
rwxr-xr-x |
99,505 |
hbar_uhf_ao_ipeomcc.sial
|
|
- |
rwxr-xr-x |
91,808 |
hbar_uhf_mo.sial
|
|
- |
rw-r--r-- |
372,981 |
hess_rhf_mp2_seg.sial
|
|
- |
rw-r--r-- |
261,224 |
hess_rhf_sv1_ao1.sial
|
|
- |
rw-r--r-- |
411,691 |
hess_rohf_ao1_sv.sial
|
|
- |
rw-r--r-- |
387,284 |
hess_rohf_dist.sial
|
|
- |
rw-r--r-- |
350,598 |
hess_uhf_alt.sial
|
|
- |
rw-r--r-- |
513,606 |
hess_uhf_mp2_seg.sial
|
|
- |
rw-r--r-- |
505,329 |
hess_uhf_mp2_seg_1.sial
|
|
- |
rw-r--r-- |
509,632 |
hess_uhf_mp2_seg_2.sial
|
|
- |
rw-r--r-- |
212,938 |
hess_uhf_scf.sial
|
|
- |
rw-r--r-- |
372,393 |
hess_uhf_sv1_ao1.sial
|
|
- |
rwxr-xr-x |
1,163,897 |
instab_scf_uhf_mo_ao.sial
|
|
- |
rw-r--r-- |
565,609 |
ip_eomcc.sial
|
|
- |
rw-r--r-- |
155,429 |
lambda_rhf.sial
|
|
- |
rw-r--r-- |
155,429 |
lambda_rhf_dropmo_new.sial
|
|
- |
rw-r--r-- |
164,538 |
lambda_rhf_posteom_4dens.sial
|
|
- |
rw-r--r-- |
243,872 |
lambda_uhf_ao_dist1_diis5.sial
|
|
- |
rw-r--r-- |
252,913 |
lambda_uhf_ao_sv1_diis5.sial
|
|
- |
rw-r--r-- |
263,195 |
lambda_uhf_ao_sv1_new.sial
|
|
- |
rw-r--r-- |
260,290 |
lambda_uhf_ao_sv2_diis5.sial
|
|
- |
rw-r--r-- |
252,913 |
lambda_uhf_dropmo.sial
|
|
- |
rw-r--r-- |
263,246 |
lambda_uhf_dropmo_new.sial
|
|
- |
rw-r--r-- |
240,485 |
lambda_uhf_mo_dist1_diis5.sial
|
|
- |
rw-r--r-- |
244,531 |
lambda_uhf_mo_sv1_diis5.sial
|
|
- |
rw-r--r-- |
264,820 |
lambda_uhf_posteom_4dens.sial
|
|
- |
rw-r--r-- |
114,663 |
lccd_g1_rhf.sial
|
|
- |
rw-r--r-- |
59,783 |
lccd_g2_rhf.sial
|
|
- |
rw-r--r-- |
15,846 |
lccd_gtran_rhf.sial
|
|
- |
rwxr-xr-x |
69,000 |
lccd_rhf.sial
|
|
- |
rw-r--r-- |
53,887 |
lccsdpt_rhf_aaa.sial
|
|
- |
rw-r--r-- |
54,658 |
lccsdpt_rhf_aab.sial
|
|
- |
rw-r--r-- |
641,941 |
leom_rhf.sial
|
|
- |
rw-r--r-- |
732,881 |
leom_uhf.sial
|
|
- |
rw-r--r-- |
66,740 |
leomccsdpr_rhf_aaa.sial
|
|
- |
rw-r--r-- |
68,039 |
leomccsdpr_rhf_aab.sial
|
|
- |
rw-r--r-- |
39,773 |
linccsd_rhf_ao_sv1_cg.sial
|
|
- |
rw-r--r-- |
39,774 |
linccsd_rhf_dropmo.sial
|
|
- |
rw-r--r-- |
90,391 |
linccsd_uhf_ao_dist1_cg.sial
|
|
- |
rw-r--r-- |
63,462 |
linccsd_uhf_ao_sv2_cg.sial
|
|
- |
rw-r--r-- |
69,514 |
linccsd_uhf_dropmo.sial
|
|
- |
rw-r--r-- |
8,913 |
mp2_n6_rhf.sial
|
|
- |
rw-r--r-- |
10,492 |
mp2_n6_uhf.sial
|
|
- |
rw-r--r-- |
8,937 |
mp2_rhf_sp.sial
|
|
- |
rw-r--r-- |
19,549 |
mp2_uhf_ls1.sial
|
|
- |
rw-r--r-- |
19,725 |
mp2_uhf_sp.sial
|
|
- |
rw-r--r-- |
106,304 |
mp2grad_rhf.sial
|
|
- |
rw-r--r-- |
101,287 |
mp2grad_rhf_bg.sial
|
|
- |
rw-r--r-- |
106,304 |
mp2grad_rhf_hp.sial
|
|
- |
rw-r--r-- |
108,147 |
mp2grad_rhf_lp.sial
|
|
- |
rw-r--r-- |
108,379 |
mp2grad_rhf_lp_dist.sial
|
|
- |
rw-r--r-- |
133,023 |
mp2grad_rhf_lp_ld.sial
|
|
- |
rw-r--r-- |
133,223 |
mp2grad_rhf_lp_ld_dist.sial
|
|
- |
rw-r--r-- |
107,084 |
mp2grad_rhf_sv1.sial
|
|
- |
rw-r--r-- |
103,829 |
mp2grad_rhf_sv1_new.sial
|
|
- |
rw-r--r-- |
151,514 |
mp2grad_rohf.sial
|
|
- |
rw-r--r-- |
384,683 |
mp2grad_rohf_alt.sial
|
|
- |
rw-r--r-- |
168,910 |
mp2grad_uhf.sial
|
|
- |
rw-r--r-- |
176,556 |
mp2grad_uhf_hp.sial
|
|
- |
rw-r--r-- |
155,196 |
mp2grad_uhf_sv1.sial
|
|
- |
rw-r--r-- |
169,431 |
mp2grad_uhf_sv1_new.sial
|
|
- |
rw-r--r-- |
109,236 |
mp2gradtest.sial
|
|
- |
rw-r--r-- |
1,378 |
non.sial
|
|
- |
rw-r--r-- |
136,482 |
one_grad_herm_rhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
136,483 |
one_grad_herm_rhf_ao_sv1_dropmo.sial
|
|
- |
rw-r--r-- |
213,438 |
one_grad_herm_uhf_ao_sv1_diis5.sial
|
|
- |
rw-r--r-- |
213,437 |
one_grad_herm_uhf_ao_sv1_dropmo_diis5.sial
|
|
- |
rw-r--r-- |
198,940 |
one_grad_rhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
198,940 |
one_grad_rhf_ao_sv1_dropmo.sial
|
|
- |
rw-r--r-- |
268,578 |
one_grad_uhf_ao_dist1_diis5.sial
|
|
- |
rw-r--r-- |
283,617 |
one_grad_uhf_ao_sv1_diis5.sial
|
|
- |
rw-r--r-- |
300,585 |
one_grad_uhf_ao_sv1_dropmo_diis5.sial
|
|
- |
rw-r--r-- |
268,976 |
one_grad_uhf_mo_dist1_diis5.sial
|
|
- |
rw-r--r-- |
266,141 |
one_grad_uhf_mo_sv1_diis5.sial
|
|
- |
rwxr-xr-x |
113,626 |
rccsd_rhf.sial
|
|
- |
rw-r--r-- |
223,862 |
rccsd_uhf.sial
|
|
- |
rw-r--r-- |
230,471 |
rccsdpt_aaa.sial
|
|
- |
rw-r--r-- |
160,393 |
rccsdpt_aaa_1s.sial
|
|
- |
rw-r--r-- |
237,273 |
rccsdpt_aaa_psect.sial
|
|
- |
rw-r--r-- |
159,401 |
rccsdpt_aab.sial
|
|
- |
rw-r--r-- |
90,908 |
rccsdpt_aab_1s.sial
|
|
- |
rw-r--r-- |
166,383 |
rccsdpt_aab_psect.sial
|
|
- |
rw-r--r-- |
109,056 |
rccsdpt_sub_aaa.sial
|
|
- |
rw-r--r-- |
60,002 |
rccsdpt_sub_aab.sial
|
|
- |
rw-r--r-- |
688,015 |
reom_rhf.sial
|
|
- |
rw-r--r-- |
693,314 |
reom_rhf_printvec_4dens.sial
|
|
- |
rw-r--r-- |
639,827 |
reom_rhf_prop.sial
|
|
- |
rw-r--r-- |
642,381 |
reom_rhf_prop.sial.tjw
|
|
- |
rw-r--r-- |
723,700 |
reom_uhf.sial
|
|
- |
rw-r--r-- |
742,151 |
reom_uhf_printvec_4dens.sial
|
|
- |
rw-r--r-- |
735,705 |
reom_uhf_prop.sial
|
|
- |
rw-r--r-- |
37,559 |
rohf_tran.sial
|
|
- |
rwxr-xr-x |
3,835 |
scf_aguess.sial
|
|
- |
rwxr-xr-x |
104,981 |
scf_ccsd_rhf.sial
|
|
- |
rwxr-xr-x |
13,659 |
scf_comp_rud.sial
|
|
- |
rw-r--r-- |
193,148 |
scf_rhf_aguess.sial
|
|
- |
rw-r--r-- |
140,916 |
scf_rhf_aguess_opt.sial
|
|
- |
rw-r--r-- |
141,297 |
scf_rhf_fast.sial
|
|
- |
rw-r--r-- |
106,839 |
scf_rhf_isymm_diis10.sial
|
|
- |
rw-r--r-- |
192,375 |
scf_rhf_new.sial
|
|
- |
rwxr-xr-x |
257,474 |
scf_rud_model.sial
|
|
- |
rwxr-xr-x |
242,286 |
scf_uhf_aguess.sial
|
|
- |
rwxr-xr-x |
220,248 |
scf_uhf_aguess_opt.sial
|
|
- |
rwxr-xr-x |
219,752 |
scf_uhf_fast.sial
|
|
- |
rw-r--r-- |
241,519 |
scf_uhf_finish.sial
|
|
- |
rw-r--r-- |
192,032 |
scf_uhf_init.sial
|
|
- |
rw-r--r-- |
224,580 |
scf_uhf_isymm_diis10.sial
|
|
- |
rwxr-xr-x |
241,491 |
scf_uhf_new.sial
|
|
- |
rw-r--r-- |
4,469 |
sial_config
|
|
- |
rwxr-xr-x |
16,875 |
tran_rhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
17,753 |
tran_rhf_expanded.sial
|
|
- |
rw-r--r-- |
17,421 |
tran_rhf_expanded_lincc.sial
|
|
- |
rw-r--r-- |
36,125 |
tran_uhf_ao_dist1.sial
|
|
- |
rw-r--r-- |
39,251 |
tran_uhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
40,767 |
tran_uhf_expanded.sial
|
|
- |
rw-r--r-- |
40,195 |
tran_uhf_expanded_lincc.sial
|
|
- |
rw-r--r-- |
41,754 |
tran_uhf_mo_dist1.sial
|
|
- |
rw-r--r-- |
46,324 |
tran_uhf_mo_sv1.sial
|
|
- |
rwxr-xr-x |
25,652 |
tran_uhf_vvvv.sial
|
|
- |
rw-r--r-- |
74,081 |
two_grad_herm_rhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
99,697 |
two_grad_herm_uhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
99,697 |
two_grad_herm_uhf_ao_sv1_dropmo.sial
|
|
- |
rw-r--r-- |
123,180 |
two_grad_rhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
260,761 |
two_grad_uhf_ao_dist1.sial
|
|
- |
rw-r--r-- |
167,380 |
two_grad_uhf_ao_sv1.sial
|
|
- |
rw-r--r-- |
172,291 |
two_grad_uhf_ao_sv1_dropmo.sial
|
|
- |
rw-r--r-- |
260,765 |
two_grad_uhf_mo_dist1.sial
|
|
- |
rw-r--r-- |
171,438 |
two_grad_uhf_mo_sv1.sial
|
|
- |
rw-r--r-- |
228,328 |
urccsdpt_aaa.sial
|
|
- |
rw-r--r-- |
162,292 |
urccsdpt_aab.sial
|
|
- |
rw-r--r-- |
162,298 |
urccsdpt_bba.sial
|
|
- |
rw-r--r-- |
228,328 |
urccsdpt_bbb.sial
|
|
- |
rw-r--r-- |
694,365 |
xreom_rhf_pro.sial
|
|
- |
rw-r--r-- |
813,901 |
xreom_uhf_prop.sial
|
