Petersson GA - Search Results

1

A Density Functional with Spherical Atom Dispersion Terms.

Austin A, Petersson GA, Frisch MJ, Dobek FJ, Scalmani G, Throssell K. Austin A, et al. Among authors: petersson ga. J Chem Theory Comput. 2012 Dec 11;8(12):4989-5007. doi: 10.1021/ct300778e. Epub 2012 Nov 5. J Chem Theory Comput. 2012. PMID: 26593191

2

A density functional for core-valence correlation energy.

Ranasinghe DS, Frisch MJ, Petersson GA. Ranasinghe DS, et al. Among authors: petersson ga. J Chem Phys. 2015 Dec 7;143(21):214111. doi: 10.1063/1.4935973. J Chem Phys. 2015. PMID: 26646873

3

Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density Functional.

Petersson GA, Frisch MJ, Dobek F, Zulueta B. Petersson GA, et al. J Phys Chem A. 2020 Dec 10;124(49):10296-10311. doi: 10.1021/acs.jpca.0c05940. Epub 2020 Nov 24. J Phys Chem A. 2020. PMID: 33232148

4

The convergence of complete active space self-consistent-field energies to the complete basis set limit.

Petersson GA, Malick DK, Frisch MJ, Braunstein M. Petersson GA, et al. J Chem Phys. 2005 Aug 15;123(7):074111. doi: 10.1063/1.1999630. J Chem Phys. 2005. PMID: 16229563

5

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit.

Petersson GA, Malick DK, Frisch MJ, Braunstein M. Petersson GA, et al. J Chem Phys. 2006 Jul 28;125(4):44107. doi: 10.1063/1.2212930. J Chem Phys. 2006. PMID: 16942134

6

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory.

Barnes EC, Petersson GA, Montgomery JA Jr, Frisch MJ, Martin JM. Barnes EC, et al. Among authors: petersson ga. J Chem Theory Comput. 2009 Oct 13;5(10):2687-93. doi: 10.1021/ct900260g. Epub 2009 Aug 31. J Chem Theory Comput. 2009. PMID: 26631782

7

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.

Ranasinghe DS, Frisch MJ, Petersson GA. Ranasinghe DS, et al. Among authors: petersson ga. J Chem Phys. 2015 Dec 7;143(21):214110. doi: 10.1063/1.4935972. J Chem Phys. 2015. PMID: 26646872

8

A Bond-Energy/Bond-Order and Populations Relationship.

Zulueta B, Tulyani SV, Westmoreland PR, Frisch MJ, Petersson EJ, Petersson GA, Keith JA. Zulueta B, et al. Among authors: petersson ga. J Chem Theory Comput. 2022 Aug 9;18(8):4774-4794. doi: 10.1021/acs.jctc.2c00334. Epub 2022 Jul 18. J Chem Theory Comput. 2022. PMID: 35849729

9

Evaluation of the heats of formation of corannulene and C60 by means of inexpensive theoretical procedures.

Dobek FJ, Ranasinghe DS, Throssell K, Petersson GA. Dobek FJ, et al. Among authors: petersson ga. J Phys Chem A. 2013 Jun 6;117(22):4726-30. doi: 10.1021/jp404158v. Epub 2013 May 28. J Phys Chem A. 2013. PMID: 23675698

10

Improved Geometries and Frequencies with the PFD-3B DFT Method.

Breslin JM, Frisch MJ, Petersson GA. Breslin JM, et al. Among authors: petersson ga. J Phys Chem A. 2022 Sep 1;126(34):5814-5820. doi: 10.1021/acs.jpca.2c03401. Epub 2022 Aug 23. J Phys Chem A. 2022. PMID: 35998668

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