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1 parent 1022ba1 commit 6cb2b05Copy full SHA for 6cb2b05
pyscf/dft/radi.py
@@ -100,7 +100,7 @@ def gauss_chebyshev(n, *args, **kwargs):
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# Individually optimized Treutler/Ahlrichs radius parameter.
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# H - Kr are taken from the original paper JCP 102, 346 (1995)
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# Other elements are copied from Psi4 source code
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-_treutler_ahlrichs_xi = [1.0,
+_treutler_ahlrichs_xi = [1.0, # Ghost
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0.8, 0.9, # 1s
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1.8, 1.4, 1.3, 1.1, 0.9, 0.9, 0.9, 0.9, # 2s2p
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1.4, 1.3, 1.3, 1.2, 1.1, 1.0, 1.0, 1.0, # 3s3p
@@ -118,7 +118,7 @@ def gauss_chebyshev(n, *args, **kwargs):
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2.500, 2.100, # 7s
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3.685, 1.500, 1.500, 1.500, 1.500, 1.500, 1.500,
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1.500, 1.500, 1.500, 1.500, 1.500, 1.500, 1.500, 1.500,
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-]
+] # noqa: E124
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def treutler_ahlrichs(n, chg, *args, **kwargs):
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'''
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