Crawford TD - Search Results

1

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: crawford td. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.

2

Coupled cluster methods including triple excitations for excited states of radicals.

Smith CE, King RA, Crawford TD. Smith CE, et al. Among authors: crawford td. J Chem Phys. 2005 Feb 1;122(5):54110. doi: 10.1063/1.1835953. J Chem Phys. 2005. PMID: 15740313

3

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.

DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. DeYonker NJ, et al. Among authors: crawford td. J Chem Phys. 2005 Jun 15;122(23):234316. doi: 10.1063/1.1927078. J Chem Phys. 2005. PMID: 16008450

4

The lowest 2A' excited state of the water-hydroxyl complex.

Crawford TD, Abrams ML, King RA, Lane JR, Schofield DP, Kjaergaard HG. Crawford TD, et al. J Chem Phys. 2006 Nov 28;125(20):204302. doi: 10.1063/1.2388260. J Chem Phys. 2006. PMID: 17144695

5

PSI3: an open-source Ab Initio electronic structure package.

Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. Crawford TD, et al. J Comput Chem. 2007 Jul 15;28(9):1610-1616. doi: 10.1002/jcc.20573. J Comput Chem. 2007. PMID: 17420978

6

Born-Oppenheimer symmetry breaking in the C state of NO2: importance of static and dynamic correlation effects.

Bera PP, Yamaguchi Y, Schaefer HF 3rd, Crawford TD. Bera PP, et al. Among authors: crawford td. J Phys Chem A. 2008 Mar 27;112(12):2669-76. doi: 10.1021/jp077561y. Epub 2008 Mar 1. J Phys Chem A. 2008. PMID: 18311948

7

A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H.

Fortenberry RC, King RA, Stanton JF, Crawford TD. Fortenberry RC, et al. Among authors: crawford td. J Chem Phys. 2010 Apr 14;132(14):144303. doi: 10.1063/1.3376073. J Chem Phys. 2010. PMID: 20405992

8

A coupled cluster benchmark study of the electronic spectrum of the allyl radical.

Mach TJ, King RA, Crawford TD. Mach TJ, et al. Among authors: crawford td. J Phys Chem A. 2010 Aug 26;114(33):8852-7. doi: 10.1021/jp102292x. J Phys Chem A. 2010. PMID: 20565099

9

Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters.

Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD. Gibbs GV, et al. Among authors: crawford td. J Phys Chem A. 2011 Nov 17;115(45):12933-40. doi: 10.1021/jp204044k. Epub 2011 Sep 22. J Phys Chem A. 2011. PMID: 21939256

10

Localized optimized orbitals, coupled cluster theory, and chiroptical response properties.

McAlexander HR, Mach TJ, Crawford TD. McAlexander HR, et al. Among authors: crawford td. Phys Chem Chem Phys. 2012 Jun 7;14(21):7830-6. doi: 10.1039/c2cp23797k. Epub 2012 Apr 30. Phys Chem Chem Phys. 2012. PMID: 22544083

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