✦ LIBER ✦

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies

✍ Scribed by Helmich, Benjamin; Hättig, Christof

Book ID: 120946747
Publisher: American Institute of Physics
Year: 2013
Tongue: English
Weight: 896 KB
Volume: 139
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4819071

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Excitation energies of BH, CH2 and Ne in

Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models

✍ Henrik Koch; Ove Christiansen; Poul Jørgensen; Jeppe Olsen 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 541 KB

A direct atomic orbital driven implement

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

✍ Henrik Koch; Ove Christiansen; Rika Kobayashi; Poul Jørgensen; Trygve Helgaker 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 439 KB

Efficient and accurate approximations to

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

✍ Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G. 📂 Article 📅 2009 🏛 American Institute of Physics 🌐 English ⚖ 798 KB

A pair natural orbital based implementat

A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules

✍ Helmich, Benjamin; Hättig, Christof 📂 Article 📅 2014 🏛 Elsevier 🌐 English ⚖ 620 KB

Exploiting the link between CI and the c

Exploiting the link between CI and the coupled cluster model. estimates for cluster energies and wavefunctions and a means for the rapid determination of CCD wavefunctions

✍ Clifford E. Dykstra 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 442 KB

Use of iterative natural orbital method

Use of iterative natural orbital method for calculating energy barrier to predissociation of the first excited states of NH3 (3s1,3A″2)

✍ Jiri Müller 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB

## Abstract The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ __A__) is computed from a truncated first‐order wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions,