AI Article Synopsis
- A variational method was successfully used to compute 50 vibrational levels of ethylene oxide with minimal convergence errors (under 0.01 cm) by progressively expanding a small basis of important basis functions.
- For ethylene oxide, a basis of less than 3 × 10 functions was sufficient for accurate results, and a mapping technique was employed to handle matrix-vector products in the eigensolver.
- The study also included similar calculations for smaller molecules (3 to 6 atoms), showing that the expanded basis for the 6-atom molecule CHCH was significantly smaller (around 106,000 functions) than bases created with traditional pruning methods.
Article Abstract
We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a seven-atom molecule) with convergence errors less than 0.01 cm. This is done by beginning with a small basis and expanding it to include product basis functions that are deemed to be important. For ethylene oxide a basis with fewer than 3 × 10 functions is large enough. Because the resulting basis has no exploitable structure we use a mapping to evaluate the matrix-vector products required to use an iterative eigensolver. The expanded basis is compared to bases obtained from pre-determined pruning condition. Similar calculations are presented for molecules with 3, 4, 5, and 6 atoms. For the 6-atom molecule, CHCH, the required expanded basis has about 106 000 functions and is about an order of magnitude smaller than bases made with a pre-determined pruning condition.
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| http://dx.doi.org/10.1063/1.4963916 | DOI Listing |
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