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--- ncpchem:chiral_field [2025/04/24 14:00]
47.128.114.70 old revision restored (2025/04/02 16:58)
+++ ncpchem:chiral_field [2025/04/27 16:20] (current)
13.59.56.153 old revision restored (2025/04/26 17:10)
@@ Line 10: / Line 10: @@
 As pointed out by Peter the bond stretching will inevitably lead to a breakdown of the SCF model. Indeed one observes that the HOMO-LUMO gap closes
 and the SCF did not converge beyond scaling factor 1.4
+The CCSD(T) optimized geometry is:\\
+r(C<sub>1</sub>-Br): 1.976 Å\\
+r(C<sub>1</sub>-Cl): 1.776 Å\\
+r(C<sub>1</sub>-H):  1.100 Å\\
 </WRAP>
 </WRAP>

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