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--- ncpchem:chiral_field [2025/01/17 08:06]
172.71.159.39 old revision restored (2024/11/23 12:12)
+++ ncpchem:chiral_field [2025/03/07 22:22] (current)
114.119.146.198 old revision restored (2024/03/28 19:14)
@@ Line 6: / Line 6: @@
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-The CHFClBr equilibrium geometry, optimised at the scalar relativistic CCSD(T) level (taken from [[http://link.aps.org/doi/10.1103/PhysRevA.65.042508|here]]), was scaled in the range 0.5 - 2.0 and the total and E<sub>PV</sub> energy
+The CHFClBr equilibrium geometry, optimised at the .. level (taken from here), was scaled in the range 0.5 - 2.0 and the total and EPV energy
 was calculated at the B3LYP level.
 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
@@ Line 18: / Line 18: @@
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-The nuclear repulsion energy is evidently not affected by the breakdown of the wavefunction model and drops off as 1/s, where s is the scaling factor.
+Nuclear repulsion energy
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@@ Line 27: / Line 27: @@
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-The total energy can be fitted to a 5th-order polynomial within the range of validity of the model and has, as expected, a minimum near the scaling factor 1.0.
+Total energy
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@@ Line 38: / Line 36: @@
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-The total E<sub>PV</sub> energy is not the most interesting quantity since the change in the chiral field for all atoms except the central carbon atom is rather complicated.
+Total EPV energy
-</WRAP>
-</WRAP>
-<WRAP box>
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-{{:ncpchem:epv_c.jpg?490}}
-</WRAP>
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-More interesting is the contribution to the E<sub>PV</sub> energy from the central carbon atom. Surprisingly it increases within the range of validity of the model and goes through a minimum around s=0.82. It can be fitted well to a 4th-order polynomial.
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