This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
ncpchem:chiral_field [2024/04/21 06:47] 47.128.60.153 old revision restored (2024/01/29 11:41) |
ncpchem:chiral_field [2024/05/18 19:51] (current) 52.15.57.52 old revision restored (2024/04/30 02:13) |
||
---|---|---|---|
Line 6: | Line 6: | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
- | 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) |
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 | ||
Line 18: | Line 18: | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
- | Nuclear | + | The nuclear |
</ | </ | ||
</ | </ | ||
Line 27: | Line 27: | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
- | Total energy | + | The total energy |
</ | </ | ||
</ | </ | ||
+ | |||
+ | |||
<WRAP box> | <WRAP box> | ||
Line 36: | Line 38: | ||
</ | </ | ||
<WRAP column 500px> | <WRAP column 500px> | ||
- | Total EPV energy | + | The total E< |
+ | </ | ||
+ | </ | ||
+ | |||
+ | <WRAP box> | ||
+ | <WRAP column 500px> | ||
+ | {{: | ||
+ | </ | ||
+ | <WRAP column 500px> | ||
+ | More interesting is the contribution to the E< | ||
</ | </ | ||
</ | </ |