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ncpchem:chiral_field

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ncpchem:chiral_field [2024/04/09 11:19]
114.119.152.34 old revision restored (2024/03/28 19:14) 		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. 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 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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-Total EPV 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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-EPV energy from carbon+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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ncpchem/chiral_field.1712654354.txt.gz · Last modified: 2024/04/09 11:19 by 114.119.152.34

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