From 4f70931fb5b1cf1720ccb41b13ee508717c7893c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 11 Apr 2022 15:48:24 +0200 Subject: [PATCH] OK with manuscript --- Manuscript/CBD.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index ad2f112..11cd356 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -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. 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. -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. 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.