Home
last modified time | relevance | path

Searched refs:Ag (Results 1 – 25 of 2425) sorted by relevance

12345678910>>...97

/dports/science/xcrysden/xcrysden-1.6.2/examples/XSF_Files/
H A DANIMsymb.axsf16 …Ag 4.4481473101 4.4498925040 -1.9190116984 -0.0228129300 -0.0291236500 0.00755…
17 …Ag 4.4481473101 1.4360932923 -1.9190116984 -0.0228129300 0.0291236500 0.00755…
18 …Ag 1.4378384862 4.4498925040 -1.9190116984 0.0228129300 -0.0291236500 0.00755…
19 …Ag 1.4378384862 1.4360932923 -1.9190116984 0.0228129300 0.0291236500 0.00755…
20 …Ag 2.9429926038 2.9429926038 0.0000000000 0.0000000000 0.0000000000 0.00000…
21 …Ag 2.9429926038 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.00000…
22 …Ag 0.0000000000 2.9429926038 0.0000000000 0.0000000000 0.0000000000 0.00000…
23 …Ag 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.00000…
24 …Ag 1.4378384862 1.4360932923 1.9190116984 0.0228129300 0.0291236500 -0.00755…
25 …Ag 1.4378384862 4.4498925040 1.9190116984 0.0228129300 -0.0291236500 -0.00755…
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dimqm/
H A DDIM_spe.nw4 title "H2O on Ag"
38 Ag
46 Ag 0.0000000 0.0000000 0.0000000
47 Ag 2.8890000 0.0000000 0.0000000
48 Ag 5.7780000 0.0000000 0.0000000
49 Ag 1.2913830 2.5827660 0.0000000
50 Ag 4.1803830 2.5827660 0.0000000
51 Ag 2.5827660 5.1655320 0.0000000
52 Ag 1.2971610 0.8031420 2.4527610
53 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_static_pol.nw4 title "H2O on Ag"
35 Ag
43 Ag 0.0000000 0.0000000 0.0000000
44 Ag 2.8890000 0.0000000 0.0000000
45 Ag 5.7780000 0.0000000 0.0000000
46 Ag 1.2913830 2.5827660 0.0000000
47 Ag 4.1803830 2.5827660 0.0000000
48 Ag 2.5827660 5.1655320 0.0000000
49 Ag 1.2971610 0.8031420 2.4527610
50 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_FD_pol.nw4 title "H2O on Ag"
36 Ag
44 Ag 0.0000000 0.0000000 0.0000000
45 Ag 2.8890000 0.0000000 0.0000000
46 Ag 5.7780000 0.0000000 0.0000000
47 Ag 1.2913830 2.5827660 0.0000000
48 Ag 4.1803830 2.5827660 0.0000000
49 Ag 2.5827660 5.1655320 0.0000000
50 Ag 1.2971610 0.8031420 2.4527610
51 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_static_pol_uhf.nw4 title "H2O on Ag"
36 Ag
44 Ag 0.0000000 0.0000000 0.0000000
45 Ag 2.8890000 0.0000000 0.0000000
46 Ag 5.7780000 0.0000000 0.0000000
47 Ag 1.2913830 2.5827660 0.0000000
48 Ag 4.1803830 2.5827660 0.0000000
49 Ag 2.5827660 5.1655320 0.0000000
50 Ag 1.2971610 0.8031420 2.4527610
51 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_FD_pol_uhf.nw4 title "H2O on Ag"
37 Ag
45 Ag 0.0000000 0.0000000 0.0000000
46 Ag 2.8890000 0.0000000 0.0000000
47 Ag 5.7780000 0.0000000 0.0000000
48 Ag 1.2913830 2.5827660 0.0000000
49 Ag 4.1803830 2.5827660 0.0000000
50 Ag 2.5827660 5.1655320 0.0000000
51 Ag 1.2971610 0.8031420 2.4527610
52 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_spe_uhf.nw4 title "H2O on Ag"
39 Ag
47 Ag 0.0000000 0.0000000 0.0000000
48 Ag 2.8890000 0.0000000 0.0000000
49 Ag 5.7780000 0.0000000 0.0000000
50 Ag 1.2913830 2.5827660 0.0000000
51 Ag 4.1803830 2.5827660 0.0000000
52 Ag 2.5827660 5.1655320 0.0000000
53 Ag 1.2971610 0.8031420 2.4527610
54 Ag 4.1861610 0.8031420 2.4527610
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dimqm/
H A DDIM_static_pol_uhf.nw4 title "H2O on Ag"
36 Ag
44 Ag 0.0000000 0.0000000 0.0000000
45 Ag 2.8890000 0.0000000 0.0000000
46 Ag 5.7780000 0.0000000 0.0000000
47 Ag 1.2913830 2.5827660 0.0000000
48 Ag 4.1803830 2.5827660 0.0000000
49 Ag 2.5827660 5.1655320 0.0000000
50 Ag 1.2971610 0.8031420 2.4527610
51 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_FD_pol_uhf.nw4 title "H2O on Ag"
37 Ag
45 Ag 0.0000000 0.0000000 0.0000000
46 Ag 2.8890000 0.0000000 0.0000000
47 Ag 5.7780000 0.0000000 0.0000000
48 Ag 1.2913830 2.5827660 0.0000000
49 Ag 4.1803830 2.5827660 0.0000000
50 Ag 2.5827660 5.1655320 0.0000000
51 Ag 1.2971610 0.8031420 2.4527610
52 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_FD_pol.nw4 title "H2O on Ag"
36 Ag
44 Ag 0.0000000 0.0000000 0.0000000
45 Ag 2.8890000 0.0000000 0.0000000
46 Ag 5.7780000 0.0000000 0.0000000
47 Ag 1.2913830 2.5827660 0.0000000
48 Ag 4.1803830 2.5827660 0.0000000
49 Ag 2.5827660 5.1655320 0.0000000
50 Ag 1.2971610 0.8031420 2.4527610
51 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_spe.nw4 title "H2O on Ag"
38 Ag
46 Ag 0.0000000 0.0000000 0.0000000
47 Ag 2.8890000 0.0000000 0.0000000
48 Ag 5.7780000 0.0000000 0.0000000
49 Ag 1.2913830 2.5827660 0.0000000
50 Ag 4.1803830 2.5827660 0.0000000
51 Ag 2.5827660 5.1655320 0.0000000
52 Ag 1.2971610 0.8031420 2.4527610
53 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_spe_uhf.nw4 title "H2O on Ag"
39 Ag
47 Ag 0.0000000 0.0000000 0.0000000
48 Ag 2.8890000 0.0000000 0.0000000
49 Ag 5.7780000 0.0000000 0.0000000
50 Ag 1.2913830 2.5827660 0.0000000
51 Ag 4.1803830 2.5827660 0.0000000
52 Ag 2.5827660 5.1655320 0.0000000
53 Ag 1.2971610 0.8031420 2.4527610
54 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A DDIM_static_pol.nw4 title "H2O on Ag"
35 Ag
43 Ag 0.0000000 0.0000000 0.0000000
44 Ag 2.8890000 0.0000000 0.0000000
45 Ag 5.7780000 0.0000000 0.0000000
46 Ag 1.2913830 2.5827660 0.0000000
47 Ag 4.1803830 2.5827660 0.0000000
48 Ag 2.5827660 5.1655320 0.0000000
49 Ag 1.2971610 0.8031420 2.4527610
50 Ag 4.1861610 0.8031420 2.4527610
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dimqm_fd_pol/
H A Ddimqm_fd_pol.nw4 title "H2O on Ag"
35 Ag
43 Ag 0.0000000 0.0000000 0.0000000
44 Ag 2.8890000 0.0000000 0.0000000
45 Ag 5.7780000 0.0000000 0.0000000
46 Ag 1.2913830 2.5827660 0.0000000
47 Ag 4.1803830 2.5827660 0.0000000
48 Ag 2.5827660 5.1655320 0.0000000
49 Ag 1.2971610 0.8031420 2.4527610
50 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A Ddimqm_fd_pol.out10 title "H2O on Ag"
41 Ag
49 Ag 0.0000000 0.0000000 0.0000000
50 Ag 2.8890000 0.0000000 0.0000000
51 Ag 5.7780000 0.0000000 0.0000000
52 Ag 1.2913830 2.5827660 0.0000000
53 Ag 4.1803830 2.5827660 0.0000000
54 Ag 2.5827660 5.1655320 0.0000000
55 Ag 1.2971610 0.8031420 2.4527610
56 Ag 4.1861610 0.8031420 2.4527610
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dimqm_fd_pol/
H A Ddimqm_fd_pol.nw4 title "H2O on Ag"
35 Ag
43 Ag 0.0000000 0.0000000 0.0000000
44 Ag 2.8890000 0.0000000 0.0000000
45 Ag 5.7780000 0.0000000 0.0000000
46 Ag 1.2913830 2.5827660 0.0000000
47 Ag 4.1803830 2.5827660 0.0000000
48 Ag 2.5827660 5.1655320 0.0000000
49 Ag 1.2971610 0.8031420 2.4527610
50 Ag 4.1861610 0.8031420 2.4527610
[all …]
H A Ddimqm_fd_pol.out10 title "H2O on Ag"
41 Ag
49 Ag 0.0000000 0.0000000 0.0000000
50 Ag 2.8890000 0.0000000 0.0000000
51 Ag 5.7780000 0.0000000 0.0000000
52 Ag 1.2913830 2.5827660 0.0000000
53 Ag 4.1803830 2.5827660 0.0000000
54 Ag 2.5827660 5.1655320 0.0000000
55 Ag 1.2971610 0.8031420 2.4527610
56 Ag 4.1861610 0.8031420 2.4527610
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem4.2/
H A Ddvb_gopt.out193 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
215 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
472 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
494 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
743 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
765 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1014 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1036 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1283 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1305 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem5.1/
H A Ddvb_gopt.out237 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
259 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
492 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
514 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
747 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
769 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1001 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1023 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1253 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
1275 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-3/
H A Dagpt.inp10 atoms Ag Ag
11 PARM_FILE_NAME ../EAM_LIB/Ag.pot
18 atoms Ag Pt
35 Ag -1.801499963 -1.801499963 -3.602999926
36 Ag -1.801499963 -3.602999926 -1.801499963
37 Ag -3.602999926 -1.801499963 -1.801499963
40 Ag -1.801499963 -3.602999926 1.801499963
41 Ag -3.602999926 -1.801499963 1.801499963
43 Ag -1.801499963 1.801499963 -3.602999926
45 Ag -3.602999926 1.801499963 -1.801499963
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-3/
H A Dagpt.inp10 atoms Ag Ag
11 PARM_FILE_NAME ../EAM_LIB/Ag.pot
18 atoms Ag Pt
35 Ag -1.801499963 -1.801499963 -3.602999926
36 Ag -1.801499963 -3.602999926 -1.801499963
37 Ag -3.602999926 -1.801499963 -1.801499963
40 Ag -1.801499963 -3.602999926 1.801499963
41 Ag -3.602999926 -1.801499963 1.801499963
43 Ag -1.801499963 1.801499963 -3.602999926
45 Ag -3.602999926 1.801499963 -1.801499963
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/
H A Dcc-pwcv5z-ri330 Ag S
332 Ag S
334 Ag S
336 Ag S
338 Ag S
340 Ag S
342 Ag S
344 Ag S
346 Ag S
348 Ag S
[all …]
H A Dcc-pwcvqz-ri278 Ag S
280 Ag S
282 Ag S
284 Ag S
286 Ag S
288 Ag S
290 Ag S
292 Ag S
294 Ag S
296 Ag S
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/
H A Dcc-pwcv5z-ri330 Ag S
332 Ag S
334 Ag S
336 Ag S
338 Ag S
340 Ag S
342 Ag S
344 Ag S
346 Ag S
348 Ag S
[all …]
H A Dcc-pwcvqz-ri278 Ag S
280 Ag S
282 Ag S
284 Ag S
286 Ag S
288 Ag S
290 Ag S
292 Ag S
294 Ag S
296 Ag S
[all …]

12345678910>>...97