Differences

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--- ncpchem:chiral_field [2025/03/07 18:12]
111.225.149.165 old revision restored (2024/09/16 15:17)
+++ 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: @@
 </WRAP>
 <WRAP column 500px>
-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: @@
 </WRAP>
 <WRAP column 500px>
-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
 </WRAP>
 </WRAP>
@@ Line 27: / Line 27: @@
 </WRAP>
 <WRAP column 500px>
-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
 </WRAP>
 </WRAP>
 <WRAP box>
@@ Line 38: / Line 36: @@
 </WRAP>
 <WRAP column 500px>
-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>
-<WRAP column 500px>
-{{:ncpchem:epv_c.jpg?490}}
-</WRAP>
-<WRAP column 500px>
-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.
-</WRAP>
-</WRAP>
-<WRAP box>
-<WRAP column 200px>
-{{:ncpchem:chfclbr.png?190}}
-</WRAP>
-<WRAP column 350px>
-<file CHFXopt.xyz>
-scf done: -3172.829144
- C    -1.874368     1.699460    -0.238135
-Br    -2.517620    -0.079089     0.215619
- H    -2.245107     1.932961    -1.232587
-Cl    -2.454927     2.930736     0.887073
- F    -0.528269     1.693590    -0.245441
-</file>
-</WRAP>
-<WRAP column 500px>
-Total E<sub>PV</sub> = 1.001E-18 au\\
-Central carbon: 5.523E-20 au\\
-</WRAP>
-</WRAP>
-<WRAP box>
-<WRAP column 200px>
-{{:ncpchem:cb_chfclbr.png?190}}
-</WRAP>
-<WRAP column 350px>
-<file cb_CHFX_Ropt.xyz>
-scf done: -3477.261538
- C    -1.712432     1.322399    -0.468191  H
- C    -2.083610    -0.032394    -0.003986  H
- C    -2.498564     1.665678    -1.672890  H
- C    -1.993900     2.307555     0.597662  H
- C    -0.270315     1.354795    -0.798693  H
- C    -3.139942     1.948107    -2.650403  H
- C    -2.225567     3.109877     1.460851  H
- C    -2.385463    -1.125021     0.370581  H
- C     0.898869     1.383167    -1.067164  L H
-Cl    -2.539540     4.202586     2.638111  H
- H     1.935810     1.408304    -1.305458  H
-Br    -4.092424     2.366916    -4.103780  H
- F    -2.707154    -2.290764     0.770012  L H
-</file>
-</WRAP>
-<WRAP column 500px>
-Total E<sub>PV</sub> = 1.629E-20 au\\
-Central carbon: 2.905E-23 au\\
-</WRAP>
-</WRAP>
-<WRAP box>
-<WRAP column 200px>
-{{:ncpchem:cb2_chfclbr.png?190}}
-</WRAP>
-<WRAP column 350px>
-<file cb2_CHFXopt.xyz>
-scf done: -3781.817398
- C    -1.569422     1.426972    -0.444525  H
- C    -1.877703     0.020308    -0.116740  H
- C    -2.369353     1.848010    -1.612073  H
- C    -1.896220     2.286398     0.710845  H
- C    -0.132460     1.555677    -0.761518  H
- C    -3.025886     2.193654    -2.567233  H
- C    -2.164591     2.990875     1.656343  H
- C    -2.131541    -1.129727     0.151315  H
- C     1.043019     1.661785    -1.021021  L H
- C    -2.466017     3.781276     2.718191  H
- C     2.367315     1.781049    -1.313191  H
- C    -3.763495     2.581033    -3.638934  H
- C    -2.417583    -2.425916     0.453469  L H
- C    -4.422240     2.926515    -4.595711  H
- C    -2.733502     4.485859     3.664755  H
- C     3.542557     1.886953    -1.572586  H
- C    -2.670204    -3.569979     0.720249  H
- H     4.577709     1.980457    -1.801197  H
-Cl    -3.094602     5.433954     4.939276  H
-Br    -5.390750     3.433046    -5.999501  H
- F    -2.937158    -4.778650     1.002047  H
-</file>
-</WRAP>
-<WRAP column 500px>
-Total E<sub>PV</sub> = -9.436E-23 au\\
-Centrl carbon: -3.737E-25\\
 </WRAP>
 </WRAP>

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