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, CH₃^-, NH₃ (planar and pyramidal), H₂O, OH₃⁺, HF and the Ne atom

R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, W. Kutzelnigg

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

265 Scopus citations

Fingerprint

Dive into the research topics of '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, CH₃^-, NH₃ (planar and pyramidal), H₂O, OH₃⁺, HF and the Ne atom'. Together they form a unique fingerprint.

Sort by
Weight
Alphabetically

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, CH3-, NH3 (planar and pyramidal), H2O, OH3+, HF and the Ne atom

Fingerprint

Chemistry

Physics & Astronomy

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, CH₃^-, NH₃ (planar and pyramidal), H₂O, OH₃⁺, HF and the Ne atom