𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations

✍ Scribed by Keal, Thomas W.; Tozer, David J.

Book ID
120333080
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
423 KB
Volume
119
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structure of the correlation–kinetic com
Structure of the correlation–kinetic component of the Kohn–Sham exchange potential in atoms and at metal surfaces
✍ Alexander Solomatin; Viraht Sahni 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 296 KB 👁 1 views

The Kohn᎐Sham density functional theory ''exchange'' potential v r s x KS w x Ž . KS w x ␦E r␦ r , where E is the ''exchange'' energy functional, is composed of a x x component representative of Pauli correlations and one that constitutes part of the KS Ž . correlation contribution to the kinetic en

Analytical asymptotic structure of the P
Analytical asymptotic structure of the Pauli, Coulomb, and correlation–kinetic components of the Kohn–Sham theory exchange–correlation potential in atoms
✍ Zhixin Qian; Viraht Sahni 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 300 KB 👁 2 views

In this article, we derive the analytical asymptotic structure in the Ž . classically forbidden region of atoms of the Kohn᎐Sham KS theory exchange᎐correlation Ž . KS w x Ž . KS w x potential defined as the functional derivative r s ␦ E r␦ r , where E is xc xc xc Ž . the KS exchange᎐correlation ene

Prediction of water's isotropic nuclear
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn–Sham basis set limit
✍ Teobald Kupka 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 551 KB

## Abstract Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) in the Kohn–Sham (KS) complete basis set (CBS) limit. Correlation‐consistent cc‐pVxZ and cc‐pCVxZ (x = D, T, Q, 5, and 6), and their modifi