15 citations · 22 across the 11 of their papers we have counts for
3 papers · 1 filter
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets
Jiashu Liang, Zhe Wang, Jie Li +5
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small an…
Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments
Jiashu Liang, Xintian Feng, Martin Head-Gordon
VV10 is a powerful nonlocal density functional for long-range correlation that is used to include dispersion effects in many modern density functionals such as the meta-generalized…
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four
Jiashu Liang, Xintian Feng, Diptarka Hait +1
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the lar…