Abstract
Analytical gradients of the Born-Oppenheimer variational energy of a molecular system with respect to nuclear coordinates are derived and implemented to optimize the molecular geometry in a basis of Singer's explicitly correlated Gaussian functions. The 3N-6 geometry variables are optimized simultaneously with the linear and non-linear variational parameters of the wave function. The method can be used for global minimization, transition structure prediction, and following reaction paths in problems that require very accurate wave functions. Test results on hydrogen clusters with two and three atoms are presented as an illustration of the method.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 404-408 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 335 |
| Issue number | 5-6 |
| DOIs | |
| State | Published - Mar 2 2001 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians. / Cafiero, Mauricio; Adamowicz, Ludwik.
In: Chemical Physics Letters, Vol. 335, No. 5-6, 02.03.2001, p. 404-408.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians
AU - Cafiero, Mauricio
AU - Adamowicz, Ludwik
PY - 2001/3/2
Y1 - 2001/3/2
N2 - Analytical gradients of the Born-Oppenheimer variational energy of a molecular system with respect to nuclear coordinates are derived and implemented to optimize the molecular geometry in a basis of Singer's explicitly correlated Gaussian functions. The 3N-6 geometry variables are optimized simultaneously with the linear and non-linear variational parameters of the wave function. The method can be used for global minimization, transition structure prediction, and following reaction paths in problems that require very accurate wave functions. Test results on hydrogen clusters with two and three atoms are presented as an illustration of the method.
AB - Analytical gradients of the Born-Oppenheimer variational energy of a molecular system with respect to nuclear coordinates are derived and implemented to optimize the molecular geometry in a basis of Singer's explicitly correlated Gaussian functions. The 3N-6 geometry variables are optimized simultaneously with the linear and non-linear variational parameters of the wave function. The method can be used for global minimization, transition structure prediction, and following reaction paths in problems that require very accurate wave functions. Test results on hydrogen clusters with two and three atoms are presented as an illustration of the method.
UR - http://www.scopus.com/inward/record.url?scp=0013095392&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0013095392&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00086-0
DO - 10.1016/S0009-2614(01)00086-0
M3 - Article
AN - SCOPUS:0013095392
VL - 335
SP - 404
EP - 408
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -