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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_diag/
H A Dnm321_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 30.90126 34.89344 -0.10112
5 Rh 47.02764 6.96162 -0.10112
6 Rh 63.15407 34.89344 -0.10112
7 Rh 79.28045 6.96162 -0.10112
8 Rh 95.40688 34.89344 -0.10112
9 Rh 22.84468 20.91874 -0.09492
10 Rh 38.97112 48.85056 -0.09492
11 Rh 55.09750 20.91874 -0.09492
12 Rh 71.22392 48.85056 -0.09492
[all …]
H A Dnm221_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 30.90126 34.89344 -0.10112
5 Rh 47.02764 6.96162 -0.10112
6 Rh 63.15407 34.89344 -0.10112
7 Rh 22.84468 20.91874 -0.09492
8 Rh 38.97112 48.85056 -0.09492
9 Rh 55.09750 20.91874 -0.09492
10 Rh 71.22392 48.85056 -0.09492
11 Rh 30.90325 6.92716 -0.09299
12 Rh 47.02968 34.85898 -0.09299
[all …]
H A Dnm211_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 47.02764 6.96162 -0.10112
5 Rh 22.84468 20.91874 -0.09492
6 Rh 55.09750 20.91874 -0.09492
7 Rh 30.90325 6.92716 -0.09299
8 Rh 63.15606 6.92716 -0.09299
9 Rh 38.92630 20.91414 -0.03390
10 Rh 71.17911 20.91414 -0.03390
11 Rh 14.77556 6.95065 6.59714
12 Rh 47.02837 6.95065 6.59714
[all …]
H A Dnm_pbed3_opt.xyz3 Rh 14.7748269320 6.9616157401 -0.1011233541
4 Rh 22.8446842808 20.9187425310 -0.0949184069
5 Rh 30.9032502993 6.9271596660 -0.0929868098
6 Rh 38.9262990323 20.9141418686 -0.0338979277
7 Rh 14.7755570528 6.9506515637 6.5971405291
8 Rh 22.8287148585 20.9231568614 6.5877666126
9 Rh 30.9012883906 6.9483790995 6.5895267944
10 Rh 38.9778206244 20.9250335928 6.5871895700
11 Rh 16.1199158697 9.2819583629 -0.1015967290
12 Rh 24.2092672850 23.2350534108 -0.0727575713
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/benchmarks/QS_diag/
H A Dnm321_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 30.90126 34.89344 -0.10112
5 Rh 47.02764 6.96162 -0.10112
6 Rh 63.15407 34.89344 -0.10112
7 Rh 79.28045 6.96162 -0.10112
8 Rh 95.40688 34.89344 -0.10112
9 Rh 22.84468 20.91874 -0.09492
10 Rh 38.97112 48.85056 -0.09492
11 Rh 55.09750 20.91874 -0.09492
12 Rh 71.22392 48.85056 -0.09492
[all …]
H A Dnm221_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 30.90126 34.89344 -0.10112
5 Rh 47.02764 6.96162 -0.10112
6 Rh 63.15407 34.89344 -0.10112
7 Rh 22.84468 20.91874 -0.09492
8 Rh 38.97112 48.85056 -0.09492
9 Rh 55.09750 20.91874 -0.09492
10 Rh 71.22392 48.85056 -0.09492
11 Rh 30.90325 6.92716 -0.09299
12 Rh 47.02968 34.85898 -0.09299
[all …]
H A Dnm211_pbed3_opt.xyz3 Rh 14.77483 6.96162 -0.10112
4 Rh 47.02764 6.96162 -0.10112
5 Rh 22.84468 20.91874 -0.09492
6 Rh 55.09750 20.91874 -0.09492
7 Rh 30.90325 6.92716 -0.09299
8 Rh 63.15606 6.92716 -0.09299
9 Rh 38.92630 20.91414 -0.03390
10 Rh 71.17911 20.91414 -0.03390
11 Rh 14.77556 6.95065 6.59714
12 Rh 47.02837 6.95065 6.59714
[all …]
H A Dnm_pbed3_opt.xyz3 Rh 14.7748269320 6.9616157401 -0.1011233541
4 Rh 22.8446842808 20.9187425310 -0.0949184069
5 Rh 30.9032502993 6.9271596660 -0.0929868098
6 Rh 38.9262990323 20.9141418686 -0.0338979277
7 Rh 14.7755570528 6.9506515637 6.5971405291
8 Rh 22.8287148585 20.9231568614 6.5877666126
9 Rh 30.9012883906 6.9483790995 6.5895267944
10 Rh 38.9778206244 20.9250335928 6.5871895700
11 Rh 16.1199158697 9.2819583629 -0.1015967290
12 Rh 24.2092672850 23.2350534108 -0.0727575713
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/
H A Dlanl2-10s8p7d3f2g10 Rh S
27 Rh S
29 Rh S
31 Rh S
33 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
[all …]
H A Dlanl2-[10s8p7d3f2g]10 Rh S
27 Rh S
29 Rh S
31 Rh S
33 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
[all …]
H A Daug-cc-pwcvqz-pp_mp2_fitting958 Rh S
960 Rh S
962 Rh S
964 Rh S
966 Rh S
968 Rh S
970 Rh S
972 Rh S
974 Rh S
976 Rh S
[all …]
H A Daug-cc-pwcv5z-pp_mp2_fitting1102 Rh S
1104 Rh S
1106 Rh S
1108 Rh S
1110 Rh S
1112 Rh S
1114 Rh S
1116 Rh S
1118 Rh S
1120 Rh S
[all …]
H A Daug-cc-pwcvtz-pp_mp2_fitting790 Rh S
792 Rh S
794 Rh S
796 Rh S
798 Rh S
800 Rh S
802 Rh S
804 Rh S
806 Rh S
808 Rh S
[all …]
H A Dlanl2dz+2s2p2d2f10 Rh S
14 Rh S
19 Rh S
21 Rh S
23 Rh S
25 Rh P
29 Rh P
32 Rh P
34 Rh P
36 Rh P
[all …]
H A Dlanl2-6s4p4d2f10 Rh S
22 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
53 Rh P
55 Rh P
57 Rh P
[all …]
H A Dlanl2-[6s4p4d2f]10 Rh S
22 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
53 Rh P
55 Rh P
57 Rh P
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/
H A Dlanl2-10s8p7d3f2g10 Rh S
27 Rh S
29 Rh S
31 Rh S
33 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
[all …]
H A Dlanl2-[10s8p7d3f2g]10 Rh S
27 Rh S
29 Rh S
31 Rh S
33 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
[all …]
H A Daug-cc-pwcvqz-pp_mp2_fitting958 Rh S
960 Rh S
962 Rh S
964 Rh S
966 Rh S
968 Rh S
970 Rh S
972 Rh S
974 Rh S
976 Rh S
[all …]
H A Daug-cc-pwcv5z-pp_mp2_fitting1102 Rh S
1104 Rh S
1106 Rh S
1108 Rh S
1110 Rh S
1112 Rh S
1114 Rh S
1116 Rh S
1118 Rh S
1120 Rh S
[all …]
H A Daug-cc-pwcvtz-pp_mp2_fitting790 Rh S
792 Rh S
794 Rh S
796 Rh S
798 Rh S
800 Rh S
802 Rh S
804 Rh S
806 Rh S
808 Rh S
[all …]
H A Dlanl2-6s4p4d2f10 Rh S
22 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
53 Rh P
55 Rh P
57 Rh P
[all …]
H A Dlanl2-[6s4p4d2f]10 Rh S
22 Rh S
35 Rh S
37 Rh S
39 Rh S
41 Rh S
43 Rh P
53 Rh P
55 Rh P
57 Rh P
[all …]
H A Dlanl2dz+2s2p2d2f10 Rh S
14 Rh S
19 Rh S
21 Rh S
23 Rh S
25 Rh P
29 Rh P
32 Rh P
34 Rh P
36 Rh P
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/PWgui/examples/pw/
H A Datomic_positions7 Rh -.001359727 .293616333 1.171360082 1 1 1
8 Rh .755222426 -.430162262 .809517103 1 1 1
9 Rh .500246380 .000465008 .812037246 1 1 1
10 Rh .244181905 -.429259658 .809993432 1 1 1
11 Rh .000522292 -.005337884 .810175552 1 1 1
12 Rh -.249999925 .144337524 .408248167 0 0 0
13 Rh .000000000 -.288675049 .408248167 0 0 0
14 Rh .499999849 -.288675047 .408248167 0 0 0
15 Rh .249999925 .144337523 .408248167 0 0 0
16 Rh -.499999849 .288675047 .000000000 0 0 0
[all …]

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