Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation

2014 ◽  
Vol 16 (13) ◽  
pp. 5942 ◽  
Author(s):  
Daniel H. Friese ◽  
Christof Hättig
Keyword(s):  
Cluster Model ◽  
Optical Rotation ◽  
Coupled Cluster ◽  
Large Molecules ◽  
Resolution Of The Identity

Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation

2012 ◽  
Vol 136 (17) ◽  
pp. 174106 ◽  
Author(s):  
Daniel H. Friese ◽  
Nina O. C. Winter ◽  
Patrick Balzerowski ◽  
Raffael Schwan ◽  
Christof Hättig
Keyword(s):  
Cluster Model ◽  
Large Scale ◽  
Coupled Cluster ◽  
Resolution Of The Identity

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

2006 ◽  
Vol 106 (11) ◽  
pp. 2306-2317 ◽  
Author(s):  
Heike Fliegl ◽  
Christof Hättig ◽  
Wim Klopper
Keyword(s):  
Cluster Model ◽  
Coupled Cluster

scholarly journals Origin Invariant Optical Rotation in the Length Dipole Gauge without London Atomic Orbitals

2020 ◽  
Author(s):  
Marco Caricato
Keyword(s):  
Density Functional ◽  
Optical Rotation ◽  
Center Of Mass ◽  
Density Functional Method ◽  
Functional Method ◽  
Coupled Cluster ◽  
Atomic Orbitals ◽  
Numerical Tests ◽  
Approximate Wave Function ◽  
Approximate Wave

<div> <div> <div> <p>We present an approach to perform origin-invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called LG(OI). The LG(OI) approach works with any approximate wave function or density functional method, but here we focus on the implementation with the coupled cluster (CC) with single and double excitations method because of the lack of production-level alternatives. Preliminary numerical tests show the efficacy of the LG(OI) procedure, and indicate that conventional CC-LG calculations with the origin in the center of mass of a molecule may still carry significant origin dependence. </p> </div> </div> </div>

Sign in / Sign up

Export Citation Format

Share Document