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--- ncpchem:chiral_field [2024/04/28 00:57]
110.249.201.204 old revision restored (2024/02/07 00:49)
+++ ncpchem:chiral_field [2024/05/18 19:51] (current)
52.15.57.52 old revision restored (2024/04/30 02:13)
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-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
+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
 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
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-Nuclear repulsion energy
+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.
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-Total energy
+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.
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-{{:ncpchem:epv_c.jpg?490}}
+{{:ncpchem:totalepv.jpg?490}}
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-Total energy
+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.
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-{{:ncpchem:totalepv.jpg?490}}
+{{:ncpchem:epv_c.jpg?490}}
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-Total EPV energy
+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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