Radiative association of He+ with H2 at temperatures below 100 K
The paper presents a theoretical study of the low-energy dynamics of radiative association processes in the He++H2 collision system. Formation of the triatomic HeH2+" align="middle"/> ion in its bound...
The paper presents a theoretical study of the low-energy dynamics of radiative association processes in the He++H2 collision system. Formation of the triatomic HeH2+" align="middle"/> ion in its bound...
Hyper-Rayleigh spectral intensities of gaseous Kr–Xe mixture
Binary collision-induced hyper-Rayleigh (CIHR) spectra of Kr–Xe gaseous system are computed quantum mechanically and classically within the frequency range up to 380 cm–1. The int...
Binary collision-induced hyper-Rayleigh (CIHR) spectra of Kr–Xe gaseous system are computed quantum mechanically and classically within the frequency range up to 380 cm–1. The int...
Scheme for adding electron–nucleus cusps to Gaussian orbitals
J. Chem. Phys. 122, 224322 (2005); doi:10.1063/1.1940588
Published 16 June 2005
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A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.
©2005 American Institute of Physics
| History: | Received 17 January 2005; accepted 2 May 2005; published 16 June 2005 |
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http://link.aip.org/link/?JCPSA6/122/224322/1 |
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- T. Kato,
Commun. Pure Appl. Math. 10, 151 (1957) . - W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
- We use Hartree atomic units,
![[h-bar]](http://scitation.aip.org/stockgif3/planck.gif)
=|e|=me=4
0=1, throughout this article. - P. T. A. Galek, N. C. Handy, A. J. Cohen, and G. K.-L. Chan,
Chem. Phys. Lett. 404, 156 (2005) . - S. Manten and A. Lüchow, J. Chem. Phys. 115, 5362 (2001).
- N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 235119 (2004).
- R.J. Needs, M.D. Towler, N.D. Drummond, and P.R. C. Kent, CASINO Version 1.7 User Manual (University of Cambridge, Cambridge, 2004).
- D. Alfè and M. J. Gillan, Phys. Rev. B 70, 161101(R) (2004).
- J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005);
- G. Igel-Mann, H. Stoll, and H. Preuss,
Mol. Phys. 65, 1321 (1988) . - V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, and C.M. Zicovich-Wilson, CRYSTAL98 User's Manual (University of Torino, Torino, 1998).
- C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
- P. R. C. Kent, R. J. Needs, and G. Rajagopal, Phys. Rev. B 59, 12344 (1999).
- E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar, and C. F. Fischer, Phys. Rev. A 44, 7071 (1991).
- S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 47, 3649 (1993).
- A. Ma, M.D. Towler, N.D. Drummond, and R.J. Needs (unpublished).
- J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
- L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
- M.D. Towler (unpublished).
- J. C. Grossman, J. Chem. Phys. 117, 1434 (2002).
