Schematic diagram for DRT.
LiF potential energy curves computed by CASPT2, MRCISD, BW- MRPT2, and DPD-MRPT2. Blue solid curves: MS-CASPT2; green dotted curves: DPD-MRPT2; black dashed–dotted curves: BW-MRPT2; and red dashed curves: MRCISD.
Potential energy curves for the 21Δ and 31Δ of AgH calculated using (a) MS-CASPT2 without level shift; (b) MS-CASPT2 with 0.3 a.u. level shift; and (c) DPD-MRPT2.
(a) Classification of sub-DRTs.
Calculations of coupling coefficients.a
Vertical excitation energy comparisons for CO and N2 (eV).a
The comparison of several methods on the computation of ground state of C4H6 with the reference space of CAS(6,7).a
Comparisons of Energy differences ΔE = E(iso-1) – E(iso-2) (in kcal mol−1) of di-copper complexes computed with different methods and active spaces.
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