Carol A. Parish

Dr. Carol A. Parish

orcid

Research Focus & Metrics

Academic Career Length

20Years (2007-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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13 March 2012 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
APAnna J. Parker
Anna J. Parker
JSJohn Stewart
John Stewart
KDKelling J. Donald
Kelling J. Donald
CPCarol A. Parish
Carol A. Parish

6 April 2020 in The Journal of Chemical Physics
Verified
Journal Article
Open access
PDF file
HLHans Lischka
Hans Lischka
RSRon Shepard
Ron Shepard
TMThomas Müller
Thomas Müller
Peter G. SzalayPeter G. Szalay
Peter G. Szalay
RPRussell M. Pitzer
Russell M. Pitzer
ZZZhiyong Zhang
Zhiyong Zhang
The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

6 September 2017 in Energy & Fuels
Verified
Journal Article
Closed access
WWWeiguo Wang
Weiguo Wang
CTCooper Taylor
Cooper Taylor
HHHui Hu
Hui Hu
KHKathryn L. Humphries
Kathryn L. Humphries
AJArjun Jaini
Arjun Jaini
RZRichard N. Zare
Richard N. Zare

1 December 2019 in Journal of Molecular Structure
Verified
Journal Article
Closed access
AOAli Oubella
Ali Oubella
MIMy Youssef Ait Itto
My Youssef Ait Itto
AAAziz Auhmani
Aziz Auhmani
ARAbdelkhalek Riahi
Abdelkhalek Riahi
ARAnthony Robert
Anthony Robert
MEM'HAmed Esseffar
M'HAmed Esseffar

11 May 2012 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
XSXinli Song
Xinli Song
MFMatthew G. Fanelli
Matthew G. Fanelli
JCJustin M. Cook
Justin M. Cook
FBFurong Bai
Furong Bai
CPCarol A. Parish
Carol A. Parish

1 September 2015 in Structure
Verified
Journal Article
Closed access
BMBill R. Miller
Bill R. Miller
LBLorena S. Beese
Lorena S. Beese
CPCarol A. Parish
Carol A. Parish
EWEugene Y. Wu
Eugene Y. Wu