C David Sherrill

Summary

Affiliation: Georgia Institute of Technology
Country: USA

Publications

  1. ncbi request reprint Frontiers in electronic structure theory
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 132:110902. 2010
  2. doi request reprint Energy component analysis of π interactions
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
    Acc Chem Res 46:1020-8. 2013
  3. ncbi request reprint Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Comput Chem 30:2187-93. 2009
  4. doi request reprint An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332 0400, USA
    J Phys Chem A 113:10146-59. 2009
  5. doi request reprint Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions
    Edward G Hohenstein
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 135:174107. 2011
  6. ncbi request reprint Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions
    Tony P Tauer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
    J Phys Chem A 109:10475-8. 2005
  7. ncbi request reprint Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimer
    Tony P Tauer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 109:191-6. 2005
  8. ncbi request reprint Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes
    Ashley L Ringer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 110:10822-8. 2006
  9. doi request reprint Accurately characterizing the pi-pi interaction energies of indole-benzene complexes
    Yue Geng
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 114:3576-82. 2010
  10. ncbi request reprint Potential energy curves for cation-pi interactions: off-axis configurations are also attractive
    Michael S Marshall
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 113:13628-32. 2009

Collaborators

  • Arteum D Bochevarov
  • Facundo M Fernandez
  • Ian R Gould
  • Christopher W Jones
  • Henry F Schaefer
  • Michael D Green
  • Julia Kubanek
  • Marcus Weck
  • Edward F Valeev
  • Robert M Parrish
  • Edward G Hohenstein
  • Tait Takatani
  • Ashley L Ringer
  • Lori A Burns
  • Michael S Marshall
  • Trent M Parker
  • Todd J Martinez
  • Matthew R Kennedy
  • John S Sears
  • Leonard Nyadong
  • Thomas Körzdörfer
  • Tony P Tauer
  • Christopher Sutton
  • Adam R Offenbacher
  • Jean Luc Bredas
  • Cameron A Lippert
  • Yue Geng
  • Krishnan Venkatasubbaiah
  • Nandita Madhavan
  • Berhane Temelso
  • Mutasem O Sinnokrot
  • Micah L Abrams
  • Sara I L Kokkila
  • Alden G Ryno
  • A Eugene DePrince
  • Mutasem Omar Sinnokrot
  • Rafal Podeszwa
  • Matthew T Gray
  • Max Brunsfeld
  • Ashley Ringer McDonald
  • Bridgette A Barry
  • Nicholas V Hud
  • Nicolas F Schunck
  • Jiana Duan
  • Bobby G Sumpter
  • Justin M Turney
  • Álvaro Vázquez-Mayagoitia
  • Massimo Malagoli
  • Stephen A Arnstein
  • Jake D Soper
  • Asiri Galhena
  • Amy L Lane
  • Ryan P Steele
  • Kanchana S Thanthiriwatte
  • Christopher S Gill
  • Kristin Johnson
  • Anastasia Senenko
  • Ryan P Lively
  • Robert A Freitas
  • Ralph C Merkle
  • Michelle S Figgs
  • M Elizabeth Derrick

Detail Information

Publications43

  1. ncbi request reprint Frontiers in electronic structure theory
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 132:110902. 2010
    ..A variety of techniques, including density fitting and explicit correlation methods, are making rapid progress toward solving these challenges...
  2. doi request reprint Energy component analysis of π interactions
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
    Acc Chem Res 46:1020-8. 2013
    ..These cation-π interactions also increase the induction term beyond those of typical noncovalent π-interactions...
  3. ncbi request reprint Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Comput Chem 30:2187-93. 2009
    ....
  4. doi request reprint An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S
    C David Sherrill
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332 0400, USA
    J Phys Chem A 113:10146-59. 2009
    ..Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination...
  5. doi request reprint Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions
    Edward G Hohenstein
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 135:174107. 2011
    ..The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies...
  6. ncbi request reprint Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions
    Tony P Tauer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
    J Phys Chem A 109:10475-8. 2005
    ..Three-body effects are larger for the cyclic trimer, but for all systems considered, the computed binding energies are within 10% of what would be estimated from benzene dimer energies at the same geometries...
  7. ncbi request reprint Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimer
    Tony P Tauer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 109:191-6. 2005
    ....
  8. ncbi request reprint Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes
    Ashley L Ringer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 110:10822-8. 2006
    ..Symmetry-adapted perturbation theory (SAPT) is employed to determine the physically significant components of the total interaction energy for each complex...
  9. doi request reprint Accurately characterizing the pi-pi interaction energies of indole-benzene complexes
    Yue Geng
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 114:3576-82. 2010
    ....
  10. ncbi request reprint Potential energy curves for cation-pi interactions: off-axis configurations are also attractive
    Michael S Marshall
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 113:13628-32. 2009
    ..Solvent effects have been explored for each complex using the polarizable continuum model...
  11. doi request reprint Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals
    Tait Takatani
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 114:11714-8. 2010
    ..It can be concluded that no DFT functional tested here can be considered reliable over all metal-salen complexes and it is highly recommended that the accuracy of any given DFT functional should be assessed on a case-by-case basis...
  12. doi request reprint Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control
    Ashley L Ringer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
    J Am Chem Soc 131:4574-5. 2009
    ..Instead, differential dispersion effects can be so large that even molecules with wildly different electrostatic potentials can exhibit similar attractions to benzene...
  13. pmc Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga
    Leonard Nyadong
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
    Anal Bioanal Chem 394:245-54. 2009
    ..Optimized DESI protocols allowed the direct and unambiguous detection of bromophycolides, including A, B, and E, from the surface of untreated algal tissue...
  14. doi request reprint Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error
    Christopher Sutton
    School of Chemistry and Biochemistry and Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
    J Chem Phys 140:054310. 2014
    ..In addition, we demonstrate how our analysis allows the determination of the effective conjugation length in polyacetylene and polydiacetylene chains. ..
  15. doi request reprint Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide
    Trent M Parker
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Am Chem Soc 135:1306-16. 2013
    ..In comparisons of base-pair steps with thymine versus uracil, the thymine methyl group tends to enhance the strength of the stacking interaction through a combination of dispersion and electrosatic interactions...
  16. doi request reprint Buckyplates and buckybowls: examining the effects of curvature on π-π interactions
    Matthew R Kennedy
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, 30332 0400, United States
    J Phys Chem A 116:11920-6. 2012
    ....
  17. ncbi request reprint The effect of multiple substituents on sandwich and T-shaped pi-pi interactions
    Ashley L Ringer
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332 0400, USA
    Chemistry 12:3821-8. 2006
    ..These results provide insight into the manner by which substituents csan be utilized in supramolecular design...
  18. doi request reprint Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers
    Edward G Hohenstein
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
    J Am Chem Soc 133:13244-7. 2011
    ..Indeed, correlation of the relative total energies or relative electrostatic energies with ∑σ(m) breaks down for multiply substituted face-to-face benzene dimers...
  19. ncbi request reprint A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions
    Arteum D Bochevarov
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 121:3374-83. 2004
    ..The identification of equivalent expressions and their subsequent factorization in the final result is performed easily by analyzing the topological structure of the diagrammatic expressions...
  20. ncbi request reprint Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 140:181102. 2014
    ..Combined with a T1-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation...
  21. doi request reprint Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
    Trent M Parker
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 140:094106. 2014
    ..Their respective mean absolute errors in interaction energy across the S22, HBC6, NBC10, and HSG databases are 0.15 (62.9), 0.30 (4.4), and 0.49 kcal mol(-1) (0.03 h for adenine·thymine complex). ..
  22. ncbi request reprint Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    Phys Rev Lett 111:132505. 2013
    ..This representation allows for substantial computational savings in chemical, atomic, and nuclear physics simulations, particularly with respect to difficult "exchangelike" contractions. ..
  23. doi request reprint Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 138:194107. 2013
    ..F-DVR is found to provide reasonable accuracy with markedly fewer points than either Becke or R-DVR schemes...
  24. doi request reprint Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
    Lori A Burns
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 134:084107. 2011
    ..41 - 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 - 0.38 kcal/mol...
  25. ncbi request reprint Basis set consistent revision of the S22 test set of noncovalent interaction energies
    Tait Takatani
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 132:144104. 2010
    ..24 and -0.23 kcal mol(-1), respectively) suggests that the SCS-CCSD method has the potential to become even more accurate with a reoptimization of its parameters for noncovalent interactions...
  26. ncbi request reprint Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu
    Leonard Nyadong
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
    Analyst 133:1513-22. 2008
    ..These competitive reactions were then successfully tested as a means for the rapid quantitation of oseltamivir by reactive DESI MS without the need for an internal standard...
  27. pmc Models of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB data
    Ashley L Ringer
    Center for Computational Molecular Science and Technology, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
    Protein Sci 16:2216-23. 2007
    ..Our results suggest that accurate quantum computations on models of noncovalent interactions may be helpful in understanding the structures of proteins and other complex systems...
  28. ncbi request reprint High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems
    Berhane Temelso
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 110:11160-73. 2006
    ..Modeling the diamond C(111) surface with isobutane and treating the ethynyl radical as a tooltip, hydrogen abstraction in this reaction is predicted to be barrierless...
  29. ncbi request reprint Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory
    Matthew R Kennedy
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 140:121104. 2014
    ..13 kcal mol(-1) for long-range contributions yields an overall value of 0.76 kcal mol(-1) for three-body dispersion, a significantly smaller value than in several recent studies. ..
  30. ncbi request reprint Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions
    Arteum D Bochevarov
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 122:234110. 2005
    ..The error of the MP2-CCSD method (measured against full configuration-interaction data) is smaller than that of MP2 at all interfragment separations and is qualitatively similar to that of full CCSD...
  31. doi request reprint Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 139:174102. 2013
    ..Natural orbital based SAPT2+3(CCD)/aug-cc-pVTZ results are presented for stacked and hydrogen-bonded configurations of uracil dimer and the adenine-thymine dimer. ..
  32. doi request reprint Tensor hypercontraction. II. Least-squares renormalization
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 137:224106. 2012
    ..The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N(4)) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry...
  33. ncbi request reprint On the relationship between bond-length alternation and many-electron self-interaction error
    Thomas Körzdörfer
    School of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 137:124305. 2012
    ..Our findings demonstrate that reducing the MSIE is one but not the only important aspect necessary to obtain accurate BLAs from density functional theory...
  34. doi request reprint Redox-active ligands facilitate bimetallic O2 homolysis at five-coordinate oxorhenium(V) centers
    Cameron A Lippert
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Am Chem Soc 132:3879-92. 2010
    ....
  35. ncbi request reprint Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
    Michael S Marshall
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 135:194102. 2011
    ..The maximum differences in the revised benchmarks are 0.080, 0.060, 0.257, and 0.102 kcal mol(-1), respectively...
  36. ncbi request reprint Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
    Robert M Parrish
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 141:044115. 2014
    ..A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions. ..
  37. ncbi request reprint Estimates of the ab initio limit for pi-pi interactions: the benzene dimer
    Mutasem Omar Sinnokrot
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
    J Am Chem Soc 124:10887-93. 2002
    ..8 (2.0), 2.7 (2.4), and 2.8 (2.7) kcal mol(-1), respectively...
  38. pmc Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit
    Adam R Offenbacher
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
    J Phys Chem B 117:8457-68. 2013
    ....
  39. doi request reprint Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysis
    Nandita Madhavan
    School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
    Chemistry 15:1186-94. 2009
    ..Our studies with the cyclooctene supported AlCl-salen catalysts provides significant insights for rationally designing highly efficient AlCl-salen catalysts for a diverse set of reactions...
  40. ncbi request reprint A versatile co(bisalen) unit for homogeneous and heterogeneous cooperative catalysis in the hydrolytic kinetic resolution of epoxides
    Krishnan Venkatasubbaiah
    School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive, Atlanta, GA 30332, USA
    Chemistry 15:3951-5. 2009
    ..The unique bisalen motif ensures all catalysts derived from it have the necessary molecular-level ligand pairing needed for cooperative bimetallic catalytic reactions (see scheme)...
  41. ncbi request reprint Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals
    Tait Takatani
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and College of Computing, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Phys Chem A 113:9231-6. 2009
    ..1 A least root mean squared deviation. The electronic structure of the Co(III)- and Rh(III)-salens is particularly challenging, and significant differences between CASPT2 and CASPT3 relative energies were observed in these cases...
  42. ncbi request reprint Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals
    Edward G Hohenstein
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 133:104107. 2010
    ..02 kcal mol(-1)) for the cases considered. Truncation of greater fractions of the virtual space is possible for larger basis sets (leading to speedups of over 40 times before additional speedups from the frozen core approximation)...
  43. ncbi request reprint Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methods
    Micah L Abrams
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 0400, USA
    J Chem Phys 121:9211-9. 2004
    ..The present benchmarks will be helpful in assessing theoretical methods designed to break bonds in ground and excited electronic states...