Gauss J - Search Results

1

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules.

Zhang C, Lipparini F, Stopkowicz S, Gauss J, Cheng L. Zhang C, et al. Among authors: gauss j. J Chem Theory Comput. 2024 Jan 23;20(2):787-798. doi: 10.1021/acs.jctc.3c01236. Epub 2024 Jan 10. J Chem Theory Comput. 2024. PMID: 38198515

2

Relativistic corrections to electrical first-order properties using direct perturbation theory.

Stopkowicz S, Gauss J. Stopkowicz S, et al. Among authors: gauss j. J Chem Phys. 2008 Oct 28;129(16):164119. doi: 10.1063/1.2998300. J Chem Phys. 2008. PMID: 19045259

3

Microwave, high-resolution infrared, and quantum chemical investigations of CHBrF2: ground and v4 = 1 states.

Cazzoli G, Cludi L, Puzzarini C, Stoppa P, Pietropolli Charmet A, Tasinato N, Baldacci A, Baldan A, Giorgianni S, Wugt Larsen R, Stopkowicz S, Gauss J. Cazzoli G, et al. Among authors: gauss j. J Phys Chem A. 2011 Feb 3;115(4):453-9. doi: 10.1021/jp110510v. Epub 2010 Dec 21. J Phys Chem A. 2011. PMID: 21174444

4

Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level.

Stopkowicz S, Gauss J. Stopkowicz S, et al. Among authors: gauss j. J Chem Phys. 2011 Feb 14;134(6):064114. doi: 10.1063/1.3522766. J Chem Phys. 2011. PMID: 21322668

5

Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations.

Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Puzzarini C, et al. Among authors: gauss j. J Chem Phys. 2011 May 7;134(17):174312. doi: 10.1063/1.3583498. J Chem Phys. 2011. PMID: 21548692

6

Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory.

Stopkowicz S, Gauss J. Stopkowicz S, et al. Among authors: gauss j. J Chem Phys. 2011 May 28;134(20):204106. doi: 10.1063/1.3587633. J Chem Phys. 2011. PMID: 21639423

., dipole moments and electrical-field gradients, have been calculated using numerical differentiation techniques based on a recently reported DPT4 code for energies [S. Stopkowicz and J. Gauss, J. Chem. Phys. 134, 064114 (2011)]. For the hydrogen halides HX, …

., dipole moments and electrical-field gradients, have been calculated using numerical differentiation techniques based on a recently report …

7

Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.

Cheng L, Gauss J. Cheng L, et al. Among authors: gauss j. J Chem Phys. 2011 Jun 28;134(24):244112. doi: 10.1063/1.3601056. J Chem Phys. 2011. PMID: 21721617

8

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.

Cheng L, Gauss J. Cheng L, et al. Among authors: gauss j. J Chem Phys. 2011 Aug 28;135(8):084114. doi: 10.1063/1.3624397. J Chem Phys. 2011. PMID: 21895166

9

Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order.

Schwalbach W, Stopkowicz S, Cheng L, Gauss J. Schwalbach W, et al. Among authors: gauss j. J Chem Phys. 2011 Nov 21;135(19):194114. doi: 10.1063/1.3659316. J Chem Phys. 2011. PMID: 22112073

10

Analytic second derivatives for the spin-free exact two-component theory.

Cheng L, Gauss J. Cheng L, et al. Among authors: gauss j. J Chem Phys. 2011 Dec 28;135(24):244104. doi: 10.1063/1.3667202. J Chem Phys. 2011. PMID: 22225141

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