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- Tapta Kanchan Roy, Tucker Carrington, R Benny Gerber
- The journal of physical chemistry. A
- 2014

Anharmonic vibrational spectroscopy calculations using MP2 and B3LYP computed potential surfaces are carried out for a series of molecules, and frequencies and intensities are compared with those from experiment. The vibrational self-consistent field with second-order perturbation correction (VSCF-PT2) is used in computing the spectra. The test calculations… (More)

- Gustavo Avila, Tucker Carrington
- The Journal of chemical physics
- 2011

In this paper we propose a new quadrature scheme for computing vibrational spectra and apply it, using a Lanczos algorithm, to CH(3)CN. All 12 coordinates are treated explicitly. We need only 157'419'523 quadrature points. It would not be possible to use a product Gauss grid because 33 853 318 889 472 product Gauss points would be required. The nonproduct… (More)

- Sergei Manzhos, Koichi Yamashita, Tucker Carrington
- Computer Physics Communications
- 2009

- Xiao-Gang Wang, Tucker Carrington
- Computer Physics Communications
- 2010

- N. Mohankumar, Tucker Carrington
- Computer Physics Communications
- 2010

a r t i c l e i n f o a b s t r a c t A new criterion for choosing the time step used when numerically solving time-dependent Schroedinger equation with the Lanczos method is presented. Following Saad, Stewart and Leyk, an explicit expression for the time step is obtained from the remainder of the Chebyshev series of the matrix exponential.

- Xiao-Gang Wang, Tucker Carrington
- HPCS
- 2009

- Arnaud Leclerc, Tucker Carrington
- The Journal of chemical physics
- 2014

We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP)… (More)

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