Automatic algorithms for completeness-optimization of Gaussian basis sets
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Automatic algorithms for completeness-optimization of Gaussian basis sets
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 36, Issue 5, Pages 335-347
Publisher
Wiley
Online
2014-12-09
DOI
10.1002/jcc.23802
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets
- (2014) Frank Jensen Journal of Chemical Theory and Computation
- Nuclear spin-spin coupling in a van der Waals-bonded system: Xenon dimer
- (2013) Juha Vaara et al. JOURNAL OF CHEMICAL PHYSICS
- Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities
- (2013) Susi Lehtola et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclear spin-induced Cotton-Mouton effect in molecules
- (2013) Li-juan Fu et al. JOURNAL OF CHEMICAL PHYSICS
- Observation of Optical Chemical Shift by Precision Nuclear Spin Optical Rotation Measurements and Calculations
- (2013) Junhui Shi et al. Journal of Physical Chemistry Letters
- Magnetic field-induced nuclear quadrupole coupling in atomic 131Xe
- (2013) Nuha Abuzaid et al. MOLECULAR PHYSICS
- NMR shielding constants in SeH2 and TeH2
- (2013) Michał Jaszuński et al. MOLECULAR PHYSICS
- Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems
- (2013) Jarkko Vähäkangas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nuclear spin optical rotation and Faraday effect in gaseous and liquid water
- (2012) Teemu S. Pennanen et al. JOURNAL OF CHEMICAL PHYSICS
- Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr
- (2012) Frank Jensen JOURNAL OF CHEMICAL PHYSICS
- Completeness-optimized basis sets: Application to ground-state electron momentum densities
- (2012) Jussi Lehtola et al. JOURNAL OF CHEMICAL PHYSICS
- ERKALE-A flexible program package for X-ray properties of atoms and molecules
- (2012) Jussi Lehtola et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Atomic orbital basis sets
- (2012) Frank Jensen Wiley Interdisciplinary Reviews-Computational Molecular Science
- NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of31P
- (2011) Perttu Lantto et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
- (2010) J. Grant Hill et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- Chemical Distinction by Nuclear Spin Optical Rotation
- (2010) Suvi Ikäläinen et al. PHYSICAL REVIEW LETTERS
- Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
- (2010) Brian P. Prascher et al. THEORETICAL CHEMISTRY ACCOUNTS
- NMR tensors in planar hydrocarbons of increasing size
- (2009) Suvi Ikäläinen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The optimum contraction of basis sets for calculating spin–spin coupling constants
- (2009) Frank Jensen THEORETICAL CHEMISTRY ACCOUNTS
- Laser-induced nuclear magnetic resonance splitting in hydrocarbons
- (2008) Suvi Ikäläinen et al. JOURNAL OF CHEMICAL PHYSICS
- Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties
- (2008) Udo Benedikt et al. JOURNAL OF CHEMICAL PHYSICS
- Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods
- (2008) Frank Jensen Journal of Chemical Theory and Computation
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started