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--- ncpchem:chiral_field [2025/06/05 08:57]
47.128.60.228 old revision restored (2024/11/19 05:20)
+++ ncpchem:chiral_field [2025/06/12 16:35] (current)
47.128.36.154 old revision restored (2024/12/10 22:52)
@@ Line 10: / Line 10: @@
 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
 and the SCF did not converge beyond scaling factor 1.4
-The CCSD(T) optimized geometry is:\\
-r(C<sub>1</sub>-Br): 1.976 Å\\
-r(C<sub>1</sub>-Cl): 1.776 Å\\
-r(C<sub>1</sub>-H):  1.100 Å\\
 </WRAP>
 </WRAP>
@@ Line 72: / Line 67: @@
 </WRAP>
 <WRAP column 500px>
-r(C<sub>1</sub>-Br): 1.945 Å\\
+r(C-Br): 1.945 Å\\
-r(C<sub>1</sub>-Cl): 1.766 Å\\
+r(C-Cl): 1.766 Å\\
-r(C<sub>1</sub>-F): 1.346 Å\\
+r(C-H):  1.087 Å\\
-r(C<sub>1</sub>-H):  1.087 Å\\
+Total E<sub>PV</sub> = 1.001E-18 au\\
-Total energy: -3206.489586 hartree\\
+Central carbon: 5.523E-20 au\\
-HOMO-LUMO gap: 0.248490 hartree\\
-Total E<sub>PV</sub> = 1.001E-18 hartree\\
-E<sub>PV</sub> (central carbon C<sub>1</sub>): 5.523E-20 hartree\\
 </WRAP>
 </WRAP>
@@ Line 107: / Line 99: @@
 </WRAP>
 <WRAP column 500px>
-r(C<sub>1</sub>-Br): 4.469 Å\\
-r(C<sub>1</sub>-Cl): 4.316 Å\\
+r(C-Br): 4.469 Å\\
-r(C<sub>1</sub>-F): 3.947 Å\\
+r(C-Cl): 4.316 Å\\
-r(C<sub>1</sub>-H):  3.744 Å\\
+r(C-H):  3.744 Å\\
-Total energy: -3510.990470 hartree\\
+Total E<sub>PV</sub> = 1.629E-20 au\\
-HOMO-LUMO gap: 0.242571 hartree\\
+Central carbon: 2.905E-23 au\\
-Total E<sub>PV</sub> = 1.629E-20 hartree\\
-E<sub>PV</sub> (central carbon C<sub>1</sub>): 2.905E-23 hartree\\
 </WRAP>
 </WRAP>
@@ Line 150: / Line 140: @@
 </WRAP>
 <WRAP column 500px>
+Total E<sub>PV</sub> = -9.436E-23 au\\
-r(C<sub>1</sub>-Br): 7.035 Å\\
+Centrl carbon: -3.737E-25 au\\
-r(C<sub>1</sub>-Cl): 6.882 Å\\
-r(C<sub>1</sub>-F): 6.517 Å\\
-r(C<sub>1</sub>-H):  6.319 Å\\
-Total energy: -3815.623118 hartree\\
-HOMO-LUMO gap: 0.198085 hartree\\
-Total E<sub>PV</sub> = -9.436E-23 hartree\\
-E<sub>PV</sub> (central carbon C<sub>1</sub>): -3.737E-25 hartree\\
 </WRAP>
 </WRAP>

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