We are pleased to announce the online publication of our PCCP themed issue on Fragment and localized orbital methods in electronic structure theory.
The issue was Guest Edited by Gregory J. O. Beran from the University of California and So Hirata from the University of Illinois at Urbana-Champaign
This themed issue on Fragment and localized orbital methods in electronic structure theory contains a broad range of articles including the following Perspectives:
- Exploring chemistry with the fragment molecular orbital method
Dmitri G. Fedorov, Takeshi Nagata and Kazuo Kitaura
Phys. Chem. Chem. Phys., 2012, 14, 7562-7577
DOI: 10.1039/C2CP23784A - Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Shuhao Wen, Kaushik Nanda, Yuanhang Huang and Gregory J. O. Beran
Phys. Chem. Chem. Phys., 2012, 14, 7578-7590
DOI: 10.1039/C2CP23949C - Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Christine Krause and Hans-Joachim Werner
Phys. Chem. Chem. Phys., 2012, 14, 7591-7604
DOI: 10.1039/C2CP40231A - Wavefunction-based electron correlation methods for solids
Carsten Müller and Beate Paulus
Phys. Chem. Chem. Phys., 2012, 14, 7605-7614
DOI: 10.1039/C2CP24020C - CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems
Cesare Pisani, Martin Schütz, Silvia Casassa, Denis Usvyat, Lorenzo Maschio, Marco Lorenz and Alessandro Erba
Phys. Chem. Chem. Phys., 2012, 14, 7615-7628
DOI: 10.1039/C2CP23927B - How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Masato Kobayashi and Hiromi Nakai
Phys. Chem. Chem. Phys., 2012, 14, 7629-7639
DOI: 10.1039/C2CP40153C - An elongation method for large systems toward bio-systems
Yuriko Aoki and Feng Long Gu
Phys. Chem. Chem. Phys., 2012, 14, 7640-7668
DOI: 10.1039/C2CP24033E
Take a look at the issue today!
