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ncpchem:chiral_field [2025/10/09 09:02] – old revision restored (2025/07/05 15:54) 57.141.0.39ncpchem:chiral_field [2025/10/10 04:53] (current) – old revision restored (2023/12/03 10:44) 121.91.169.162
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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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 </WRAP> </WRAP>
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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. 
 +</WRAP> 
 +</WRAP> 
 + 
 + 
 + 
 +<WRAP box> 
 +<WRAP column 500px> 
 +{{:ncpchem:totalepv.jpg?490}} 
 +</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.
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-Total 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.
 </WRAP> </WRAP>
 </WRAP> </WRAP>
  
 <WRAP box> <WRAP box>
 +<WRAP column 200px>
 +{{:ncpchem:chfclbr.png?190}}
 +</WRAP>
 +<WRAP column 350px>
 +<file CHFXopt.xyz>
 +    5
 +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> <WRAP column 500px>
-{{:ncpchem:totalepv.jpg?490}}+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> 
 +   13 
 +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 
 +</WRAP> 
 +</WRAP> 
 + 
 +<WRAP box> 
 +<WRAP column 200px> 
 +{{:ncpchem:cb2_chfclbr.png?190}} 
 +</WRAP> 
 +<WRAP column 350px> 
 +<file cb2_CHFXopt.xyz> 
 +   21 
 +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>
 <WRAP column 500px> <WRAP column 500px>
-Total EPV energy+Total E<sub>PV</sub> = -9.436E-23 au
 </WRAP> </WRAP>
 </WRAP> </WRAP>
ncpchem/chiral_field.1760000536.txt.gz · Last modified: by 57.141.0.39