| /dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/ |
| H A D | ahlrichs_polarization | 8 basis "H_Ahlrichs Polarization" SPHERICAL
12 basis "He_Ahlrichs Polarization" SPHERICAL
16 basis "Li_Ahlrichs Polarization" SPHERICAL
20 basis "Be_Ahlrichs Polarization" SPHERICAL
28 basis "B_Ahlrichs Polarization" SPHERICAL
32 basis "C_Ahlrichs Polarization" SPHERICAL
36 basis "N_Ahlrichs Polarization" SPHERICAL
40 basis "O_Ahlrichs Polarization" SPHERICAL
44 basis "F_Ahlrichs Polarization" SPHERICAL
68 basis "P_Ahlrichs Polarization" SPHERICAL
[all …]
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| H A D | 6-311gss_polarization | 9 basis "H_6-311G** Polarization" SPHERICAL
13 basis "He_6-311G** Polarization" SPHERICAL
17 basis "Li_6-311G** Polarization" SPHERICAL
21 basis "Be_6-311G** Polarization" SPHERICAL
25 basis "B_6-311G** Polarization" SPHERICAL
29 basis "C_6-311G** Polarization" SPHERICAL
33 basis "N_6-311G** Polarization" SPHERICAL
37 basis "O_6-311G** Polarization" SPHERICAL
41 basis "F_6-311G** Polarization" SPHERICAL
45 basis "Ne_6-311G** Polarization" SPHERICAL
[all …]
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| H A D | sto-3g | 14 basis "H_STO-3G" SPHERICAL
20 basis "He_STO-3G" SPHERICAL
26 basis "Li_STO-3G" SPHERICAL
36 basis "Be_STO-3G" SPHERICAL
46 basis "B_STO-3G" SPHERICAL
56 basis "C_STO-3G" SPHERICAL
66 basis "N_STO-3G" SPHERICAL
76 basis "O_STO-3G" SPHERICAL
86 basis "F_STO-3G" SPHERICAL
96 basis "Ne_STO-3G" SPHERICAL
[all …]
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| H A D | pople_2d_2p_polarization | 9 basis "H_Pople (2d,2p) Polarization" SPHERICAL
15 basis "He_Pople (2d,2p) Polarization" SPHERICAL
21 basis "Li_Pople (2d,2p) Polarization" SPHERICAL
27 basis "Be_Pople (2d,2p) Polarization" SPHERICAL
33 basis "B_Pople (2d,2p) Polarization" SPHERICAL
39 basis "C_Pople (2d,2p) Polarization" SPHERICAL
45 basis "N_Pople (2d,2p) Polarization" SPHERICAL
51 basis "O_Pople (2d,2p) Polarization" SPHERICAL
57 basis "F_Pople (2d,2p) Polarization" SPHERICAL
63 basis "Ne_Pople (2d,2p) Polarization" SPHERICAL
[all …]
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| H A D | 6-311gs_polarization | 14 basis "Li_6-311G* Polarization" SPHERICAL
18 basis "Be_6-311G* Polarization" SPHERICAL
22 basis "B_6-311G* Polarization" SPHERICAL
26 basis "C_6-311G* Polarization" SPHERICAL
30 basis "N_6-311G* Polarization" SPHERICAL
34 basis "O_6-311G* Polarization" SPHERICAL
38 basis "F_6-311G* Polarization" SPHERICAL
42 basis "Ne_6-311G* Polarization" SPHERICAL
46 basis "Na_6-311G* Polarization" SPHERICAL
62 basis "P_6-311G* Polarization" SPHERICAL
[all …]
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| H A D | ano-rcc | 14 basis "H_ANO-RCC" SPHERICAL
36 basis "He_ANO-RCC" SPHERICAL
61 basis "Li_ANO-RCC" SPHERICAL
99 basis "Be_ANO-RCC" SPHERICAL
138 basis "B_ANO-RCC" SPHERICAL
179 basis "C_ANO-RCC" SPHERICAL
218 basis "N_ANO-RCC" SPHERICAL
257 basis "O_ANO-RCC" SPHERICAL
296 basis "F_ANO-RCC" SPHERICAL
563 basis "P_ANO-RCC" SPHERICAL
[all …]
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| H A D | pople-style_diffuse | 9 basis "H_Pople-style Diffuse" SPHERICAL
13 basis "Li_Pople-style Diffuse" SPHERICAL
17 basis "Be_Pople-style Diffuse" SPHERICAL
21 basis "B_Pople-style Diffuse" SPHERICAL
25 basis "C_Pople-style Diffuse" SPHERICAL
29 basis "N_Pople-style Diffuse" SPHERICAL
33 basis "O_Pople-style Diffuse" SPHERICAL
37 basis "F_Pople-style Diffuse" SPHERICAL
41 basis "Ne_Pople-style Diffuse" SPHERICAL
61 basis "P_Pople-style Diffuse" SPHERICAL
[all …]
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| H A D | aug-cc-pvdz_diffuse | 15 basis "H_aug-cc-pVDZ Diffuse" SPHERICAL
21 basis "He_aug-cc-pVDZ Diffuse" SPHERICAL
27 basis "Li_aug-cc-pVDZ Diffuse" SPHERICAL
35 basis "Be_aug-cc-pVDZ Diffuse" SPHERICAL
43 basis "B_aug-cc-pVDZ Diffuse" SPHERICAL
51 basis "C_aug-cc-pVDZ Diffuse" SPHERICAL
59 basis "N_aug-cc-pVDZ Diffuse" SPHERICAL
67 basis "O_aug-cc-pVDZ Diffuse" SPHERICAL
75 basis "F_aug-cc-pVDZ Diffuse" SPHERICAL
123 basis "P_aug-cc-pVDZ Diffuse" SPHERICAL
[all …]
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| H A D | roos_augmented_double_zeta_ano | 13 basis "H_Roos Augmented Double Zeta ANO" SPHERICAL
29 basis "He_Roos Augmented Double Zeta ANO" SPHERICAL
46 basis "Li_Roos Augmented Double Zeta ANO" SPHERICAL
78 basis "Be_Roos Augmented Double Zeta ANO" SPHERICAL
110 basis "B_Roos Augmented Double Zeta ANO" SPHERICAL
142 basis "C_Roos Augmented Double Zeta ANO" SPHERICAL
174 basis "N_Roos Augmented Double Zeta ANO" SPHERICAL
206 basis "O_Roos Augmented Double Zeta ANO" SPHERICAL
238 basis "F_Roos Augmented Double Zeta ANO" SPHERICAL
270 basis "Ne_Roos Augmented Double Zeta ANO" SPHERICAL
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/ |
| H A D | ahlrichs_polarization | 8 basis "H_Ahlrichs Polarization" SPHERICAL
12 basis "He_Ahlrichs Polarization" SPHERICAL
16 basis "Li_Ahlrichs Polarization" SPHERICAL
20 basis "Be_Ahlrichs Polarization" SPHERICAL
28 basis "B_Ahlrichs Polarization" SPHERICAL
32 basis "C_Ahlrichs Polarization" SPHERICAL
36 basis "N_Ahlrichs Polarization" SPHERICAL
40 basis "O_Ahlrichs Polarization" SPHERICAL
44 basis "F_Ahlrichs Polarization" SPHERICAL
68 basis "P_Ahlrichs Polarization" SPHERICAL
[all …]
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| H A D | 6-311gss_polarization | 9 basis "H_6-311G** Polarization" SPHERICAL
13 basis "He_6-311G** Polarization" SPHERICAL
17 basis "Li_6-311G** Polarization" SPHERICAL
21 basis "Be_6-311G** Polarization" SPHERICAL
25 basis "B_6-311G** Polarization" SPHERICAL
29 basis "C_6-311G** Polarization" SPHERICAL
33 basis "N_6-311G** Polarization" SPHERICAL
37 basis "O_6-311G** Polarization" SPHERICAL
41 basis "F_6-311G** Polarization" SPHERICAL
45 basis "Ne_6-311G** Polarization" SPHERICAL
[all …]
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| H A D | sto-3g | 14 basis "H_STO-3G" SPHERICAL
20 basis "He_STO-3G" SPHERICAL
26 basis "Li_STO-3G" SPHERICAL
36 basis "Be_STO-3G" SPHERICAL
46 basis "B_STO-3G" SPHERICAL
56 basis "C_STO-3G" SPHERICAL
66 basis "N_STO-3G" SPHERICAL
76 basis "O_STO-3G" SPHERICAL
86 basis "F_STO-3G" SPHERICAL
96 basis "Ne_STO-3G" SPHERICAL
[all …]
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| H A D | pople_2d_2p_polarization | 9 basis "H_Pople (2d,2p) Polarization" SPHERICAL
15 basis "He_Pople (2d,2p) Polarization" SPHERICAL
21 basis "Li_Pople (2d,2p) Polarization" SPHERICAL
27 basis "Be_Pople (2d,2p) Polarization" SPHERICAL
33 basis "B_Pople (2d,2p) Polarization" SPHERICAL
39 basis "C_Pople (2d,2p) Polarization" SPHERICAL
45 basis "N_Pople (2d,2p) Polarization" SPHERICAL
51 basis "O_Pople (2d,2p) Polarization" SPHERICAL
57 basis "F_Pople (2d,2p) Polarization" SPHERICAL
63 basis "Ne_Pople (2d,2p) Polarization" SPHERICAL
[all …]
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| H A D | 6-311gs_polarization | 14 basis "Li_6-311G* Polarization" SPHERICAL
18 basis "Be_6-311G* Polarization" SPHERICAL
22 basis "B_6-311G* Polarization" SPHERICAL
26 basis "C_6-311G* Polarization" SPHERICAL
30 basis "N_6-311G* Polarization" SPHERICAL
34 basis "O_6-311G* Polarization" SPHERICAL
38 basis "F_6-311G* Polarization" SPHERICAL
42 basis "Ne_6-311G* Polarization" SPHERICAL
46 basis "Na_6-311G* Polarization" SPHERICAL
62 basis "P_6-311G* Polarization" SPHERICAL
[all …]
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| H A D | ano-rcc | 14 basis "H_ANO-RCC" SPHERICAL
36 basis "He_ANO-RCC" SPHERICAL
61 basis "Li_ANO-RCC" SPHERICAL
99 basis "Be_ANO-RCC" SPHERICAL
138 basis "B_ANO-RCC" SPHERICAL
179 basis "C_ANO-RCC" SPHERICAL
218 basis "N_ANO-RCC" SPHERICAL
257 basis "O_ANO-RCC" SPHERICAL
296 basis "F_ANO-RCC" SPHERICAL
563 basis "P_ANO-RCC" SPHERICAL
[all …]
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| H A D | pople-style_diffuse | 9 basis "H_Pople-style Diffuse" SPHERICAL
13 basis "Li_Pople-style Diffuse" SPHERICAL
17 basis "Be_Pople-style Diffuse" SPHERICAL
21 basis "B_Pople-style Diffuse" SPHERICAL
25 basis "C_Pople-style Diffuse" SPHERICAL
29 basis "N_Pople-style Diffuse" SPHERICAL
33 basis "O_Pople-style Diffuse" SPHERICAL
37 basis "F_Pople-style Diffuse" SPHERICAL
41 basis "Ne_Pople-style Diffuse" SPHERICAL
61 basis "P_Pople-style Diffuse" SPHERICAL
[all …]
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| H A D | aug-cc-pvdz_diffuse | 15 basis "H_aug-cc-pVDZ Diffuse" SPHERICAL
21 basis "He_aug-cc-pVDZ Diffuse" SPHERICAL
27 basis "Li_aug-cc-pVDZ Diffuse" SPHERICAL
35 basis "Be_aug-cc-pVDZ Diffuse" SPHERICAL
43 basis "B_aug-cc-pVDZ Diffuse" SPHERICAL
51 basis "C_aug-cc-pVDZ Diffuse" SPHERICAL
59 basis "N_aug-cc-pVDZ Diffuse" SPHERICAL
67 basis "O_aug-cc-pVDZ Diffuse" SPHERICAL
75 basis "F_aug-cc-pVDZ Diffuse" SPHERICAL
123 basis "P_aug-cc-pVDZ Diffuse" SPHERICAL
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/contrib/basissets/Dyall/ |
| H A D | dyall_nrcpdz | 2 basis "Ga_dyall_nrcpdz" SPHERICAL
6 basis "Ge_dyall_nrcpdz" SPHERICAL
10 basis "As_dyall_nrcpdz" SPHERICAL
14 basis "Se_dyall_nrcpdz" SPHERICAL
18 basis "Br_dyall_nrcpdz" SPHERICAL
22 basis "Kr_dyall_nrcpdz" SPHERICAL
26 basis "In_dyall_nrcpdz" SPHERICAL
30 basis "Sn_dyall_nrcpdz" SPHERICAL
34 basis "Sb_dyall_nrcpdz" SPHERICAL
38 basis "Te_dyall_nrcpdz" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_fw | 2 basis "Ga_dyall_relcpdz(fi/sf/fw)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/fw)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/fw)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/fw)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/fw)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/fw)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/fw)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/fw)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/fw)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/fw)" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_lc | 2 basis "Ga_dyall_relcpdz(fi/sf/lc)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/lc)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/lc)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/lc)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/lc)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/lc)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/lc)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/lc)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/lc)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/lc)" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_sc | 2 basis "Ga_dyall_relcpdz(fi/sf/sc)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/sc)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/sc)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/sc)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/sc)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/sc)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/sc)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/sc)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/sc)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/sc)" SPHERICAL
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/basissets/Dyall/ |
| H A D | dyall_nrcpdz | 2 basis "Ga_dyall_nrcpdz" SPHERICAL
6 basis "Ge_dyall_nrcpdz" SPHERICAL
10 basis "As_dyall_nrcpdz" SPHERICAL
14 basis "Se_dyall_nrcpdz" SPHERICAL
18 basis "Br_dyall_nrcpdz" SPHERICAL
22 basis "Kr_dyall_nrcpdz" SPHERICAL
26 basis "In_dyall_nrcpdz" SPHERICAL
30 basis "Sn_dyall_nrcpdz" SPHERICAL
34 basis "Sb_dyall_nrcpdz" SPHERICAL
38 basis "Te_dyall_nrcpdz" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_fw | 2 basis "Ga_dyall_relcpdz(fi/sf/fw)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/fw)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/fw)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/fw)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/fw)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/fw)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/fw)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/fw)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/fw)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/fw)" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_lc | 2 basis "Ga_dyall_relcpdz(fi/sf/lc)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/lc)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/lc)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/lc)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/lc)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/lc)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/lc)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/lc)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/lc)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/lc)" SPHERICAL
[all …]
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| H A D | dyall_relcpdzfi_sf_sc | 2 basis "Ga_dyall_relcpdz(fi/sf/sc)" SPHERICAL
6 basis "Ge_dyall_relcpdz(fi/sf/sc)" SPHERICAL
10 basis "As_dyall_relcpdz(fi/sf/sc)" SPHERICAL
14 basis "Se_dyall_relcpdz(fi/sf/sc)" SPHERICAL
18 basis "Br_dyall_relcpdz(fi/sf/sc)" SPHERICAL
22 basis "Kr_dyall_relcpdz(fi/sf/sc)" SPHERICAL
26 basis "In_dyall_relcpdz(fi/sf/sc)" SPHERICAL
30 basis "Sn_dyall_relcpdz(fi/sf/sc)" SPHERICAL
34 basis "Sb_dyall_relcpdz(fi/sf/sc)" SPHERICAL
38 basis "Te_dyall_relcpdz(fi/sf/sc)" SPHERICAL
[all …]
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