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-n or other functions which weigh the inner part of the electron density. Such properties cannot be calculated, for example, using nodeless orbitals produced by the pseudopotential method.
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The exponents for Cu are 5 429 454.995 196, 834 695.997 019, 195 102.906 681, 56 720.813 759, 18 967.922 618, 7010.820 619, 2797.541 435, 1186.466 604, 528.626 781, 245.449 86, 117.953 162, 58.044 684, 26.768 981, 13.265 502, 6.661 552, 3.089 673, 1.442 45, 0.656 986, 0.137 878, 0.046 123 for s; 17 307.078 324, 4119.273 858, 1343.185 696, 515.313 626, 219.324 633, 100.009 456, 47.892 125, 23.751 023, 12.004 91, 6.058 972, 3.007 68, 1.464 256, 0.699 314, 0.307 759, 0.227 597, 0.035 19 for p; 1292.111 127, 264.579 03, 88.249 731, 35.280 159, 15.550 025, 7.232 286, 3.429 726, 1.610 814, 0.718 424, 0.287 292, 0.097 419 for d; and 1.10, 0.42, 0.17 for f.
-
-
-
-
84
-
-
85034491628
-
-
note
-
The exponents for Cl are 404 172.282 164, 60 676.733 373, 13 868.599 592, 3958.032 577, 1307.348 46, 479.160 759, 189.617 28, 79.243 564, 34.409 237, 15.080 34, 6.145 177, 2.596 049, 0.9668, 0.425 215, 0.159 054 for s; 1764.369 136, 420.117 816, 136.429 388, 52.0045, 21.784042, 9.567 591, 4.300 52, 1.933 856, 0.789 954, 0.317 628, 0.126 48, 0.049 634 for p; and 1.046, 0.344, 0.135 for d.
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We mention, however, that the core can be reintroduced from all-electron atomic calculations followed by a subsequent orthogonalization of the pseudovalence onto the core space. This should lead to better results for core properties, but has not been investigated in detail yet.
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