Micah L. Abrams
University of Central Arkansas
8 Papers
137 Citations
Micah L. Abrams is an academic researcher from University of Central Arkansas. The author has contributed to research in topics: Coupled cluster & Optical rotatory dispersion. The author has an hindex of 7, co-authored 8 publications. Previous affiliations of Micah L. Abrams include Virginia Tech.
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Papers
Psi4: an open-source ab initio electronic structure program
Justin M. Turney,Andrew C. Simmonett,Robert M. Parrish,Edward G. Hohenstein,Francesco A. Evangelista,Justin T. Fermann,Benjamin Mintz,Lori A. Burns,Jeremiah J. Wilke,Micah L. Abrams,Nicholas J. Russ,Matthew L. Leininger,Curtis L. Janssen,Edward T. Seidl,Wesley D. Allen,Henry F. Schaefer,Rollin A. King,Edward F. Valeev,C. David Sherrill,T. Daniel Crawford +19 more
TL;DR: The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster and offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities.
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The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra.
TL;DR: Comparison between coupled cluster linear response theory and experimental data yields encouraging results for small to medium-sized chiral molecules including rigid species such as (S)-2-chloropropionitrile and (P)-[4]triangulane, as well as conformationally flexible moleculessuch as (R)-epichlorohydrin.
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Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene
Kenneth B. Wiberg,† Yi-gui Wang,Shaun M. Wilson,Patrick H. Vaccaro,William L. Jorgensen,T. Daniel Crawford,Micah L. Abrams,James R. Cheeseman,Mark R. Luderer +8 more
TL;DR: The possibility that 2,3-pentadiene could be distorted on going from the gas to liquid phase, thereby accounting for the effect of phase on the specific rotation, was examined via a Monte Carlo statistical mechanics simulation and no effect on the geometry was found.
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Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile.
TL;DR: The sum-over-states approach was found to be inadequate for reproducing the specific rotations derived from the linear-response approach, even when 100 excited states were included in the summation, and results reported here suggest that this agreement may be fortuitous.
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The problematic case of ( S )-methylthiirane: electronic circular dichroism spectra and optical rotatory dispersion
TL;DR: Coupled cluster and density-functional theory calculations of the electronic circular dichroism (ECD) spectra and optical rotatory dispersion (ORD) of (S)-methyloxirane and (S-methylthiirane have been carried out for comparison to gas-phase experimental data.
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