loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

OK with manuscript

Browse Source
This commit is contained in:
Pierre-Francois Loos 2022-04-11 15:48:24 +02:00
parent 4dade17fc7
commit 4f70931fb5
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Manuscript/CBD.tex
View File

@ -409,7 +409,7 @@ Overall, even with the best exchange-correlation functional, SF-TD-DFT is clearl
Concerning the multi-reference approaches with the minimal (4e,4o) active space, the TBEs are bracketed by the CASPT2 and NEVPT2 values that differ by approximately \SI{1.5}{\kcalmol} for all bases. Concerning the multi-reference approaches with the minimal (4e,4o) active space, the TBEs are bracketed by the CASPT2 and NEVPT2 values that differ by approximately \SI{1.5}{\kcalmol} for all bases.
In this case, the NEVPT2 values are fairly accurate with differences below half a \si{\kcalmol} compared to the TBEs. In this case, the NEVPT2 values are fairly accurate with differences below half a \si{\kcalmol} compared to the TBEs.
The CASSCF results predict an even lower barrier than CASPT2 due to the well known lack of dynamical correlation at the CASSCF level. The CASSCF results predict an even lower barrier than CASPT2 due to the well known lack of dynamical correlation at the CASSCF level.
For the larger (12e,12o) active space, we see larger differences of the order of \SI{3}{\kcalmol} through all the bases between CASSCF and the second-order variants (CASPT2 and NEVPT2). For the larger (12e,12o) active space, we see larger differences of the order of \SI{3}{\kcalmol} (through all the bases) between CASSCF and the second-order variants (CASPT2 and NEVPT2).
However, the deviations between CASPT2(12,12) and NEVPT2(12,12) are much smaller than with the minimal active space, with an energy difference of around \SIrange{0.1}{0.2}{\kcalmol} for all bases, CASPT2 being slightly more accurate than NEVPT2 in this case. However, the deviations between CASPT2(12,12) and NEVPT2(12,12) are much smaller than with the minimal active space, with an energy difference of around \SIrange{0.1}{0.2}{\kcalmol} for all bases, CASPT2 being slightly more accurate than NEVPT2 in this case.
For each basis set, both CASPT2(12,12) and NEVPT2(12,12) are less than a \si{\kcalmol} away from the TBEs. For each basis set, both CASPT2(12,12) and NEVPT2(12,12) are less than a \si{\kcalmol} away from the TBEs.
For the two active spaces that we have considered here, the PC- and SC-NEVPT2 schemes provide nearly identical barriers independently of the size of the one-electron basis. For the two active spaces that we have considered here, the PC- and SC-NEVPT2 schemes provide nearly identical barriers independently of the size of the one-electron basis.