A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4
Author:
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/002689797170284
Reference85 articles.
1. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom
2. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms
3. Limiting values for Mo/ller–Plesset second‐order correlation energies of polyatomic systems: A benchmark study on Ne, HF, H2O, N2, and He...He
4. Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. V. Cartesian Gaussian geminals and the neon atom
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