2010
DOI: 10.1016/j.chemphys.2010.05.025
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VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions

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Cited by 18 publications
(16 citation statements)
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References 58 publications
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“…41,66,80,81,92,93 It is generally accepted that the MP2/ DZP theory can also give reasonable accuracy; however, quite surprisingly, we found that overall the performance of the B3LYP/6-31G(d,p) in internal coordinate is even better than the MP2/DZP combination in Cartesian coordinates. It is believed that the B3LYP/ 6-31G(d,p) potential in the internal coordinate works better in predicting vibrational frequencies, 40,83 which is in agreement with our results here. However, we also calculated the fundamental frequencies of the three molecules using the VSCF method in Cartesian coordinates in combination with the B3LYP/6-31G(d,p) potential, the RMSD of which are found to be 25-45 cm À1 more than that of the case using the internal coordinate with the same theory and basis set (data not shown).…”
Section: Fundamental Transition Frequenciessupporting
confidence: 92%
See 1 more Smart Citation
“…41,66,80,81,92,93 It is generally accepted that the MP2/ DZP theory can also give reasonable accuracy; however, quite surprisingly, we found that overall the performance of the B3LYP/6-31G(d,p) in internal coordinate is even better than the MP2/DZP combination in Cartesian coordinates. It is believed that the B3LYP/ 6-31G(d,p) potential in the internal coordinate works better in predicting vibrational frequencies, 40,83 which is in agreement with our results here. However, we also calculated the fundamental frequencies of the three molecules using the VSCF method in Cartesian coordinates in combination with the B3LYP/6-31G(d,p) potential, the RMSD of which are found to be 25-45 cm À1 more than that of the case using the internal coordinate with the same theory and basis set (data not shown).…”
Section: Fundamental Transition Frequenciessupporting
confidence: 92%
“…However, the CC-VSCF calculations running in internal coordinates have yielded an overall higher accuracy for the calculated vibrational frequencies, particularly for the bending and torsional motions, as have been reported recently. 40,83 Transition intensity IR intensities are calculated using the transition dipole moments and the anharmonic frequency as…”
Section: Methodsmentioning
confidence: 99%
“…Some attempts have been made for VSCF approximation using internal coordinates. [131][132][133] Recently Suwan and Gerber 134 have shown the possibility of an alternative approach by using curvilinear internal coordinates for the VSCF separability, and applied it for HONO, H 2 S 2 and H 2 O 2 molecules with good accuracy over the normal coordinates representation of VSCF. Benoit and co-workers 135 have studied generalized curvilinear coordinates with a significant improvement in the VSCF/VCI method for the torsional modes of methanol.…”
Section: General Vscf Methods and Its Variantsmentioning
confidence: 99%
“…Employing other kinds of coordinates is possible. 56 The VSCF approximation assumes that the full vibrational wavefunction is factorizable into single-mode wavefunctions corresponding to the different normal modes. Equations for the wavefunctions and energy levels of the system are then derived on this basis, while a mean field potential is employed.…”
Section: Methodsmentioning
confidence: 99%