Harmonic Vibrational Frequencies:  Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets

2004 ◽  
Vol 108 (42) ◽  
pp. 9213-9217 ◽  
Author(s):  
Pankaj Sinha ◽  
Scott E. Boesch ◽  
Changming Gu ◽  
Ralph A. Wheeler ◽  
Angela K. Wilson
Keyword(s):  
Vibrational Frequencies ◽  
Basis Sets ◽  
Scaling Factors ◽  
Correlation Consistent ◽  
Consistent Basis

scholarly journals Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study

2021 ◽  
Author(s):  
Weixiu Pang ◽  
Xiaomin Song ◽  
Yunbin Sun ◽  
Meishan Wang
Keyword(s):  
Force Field ◽  
Dipole Moments ◽  
Molecular Structures ◽  
Basis Sets ◽  
Astronomical Observation ◽  
Spectroscopic Constants ◽  
Fundamental Frequencies ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Anharmonic Force

Abstract The potential astronomical interest dithioformic acid (trans-HC(=S)SH) exists five isomers and has received considerable attention of astronomical observation in recent years. The different positions of H atoms of five isomers lead to diverse point groups, dipole moments, and spectroscopic constants. The anharmonic force field and spectroscopic constants of them are calculated using CCSD(T) and B3LYP employing correlation consistent basis sets. Molecular structures, dipole moments, rotational constants, and fundamental frequencies of trans-HC(=S)SH are compared with the available experimental data. The B3LYP/Gen=5 and CCSD(T)/Gen=Q results can reproduce them well. Molecular structures, dipole moments, relative energies, spectroscopic constants of cis-HC(=S)SH and dithiohydroxy carbene (DTHC) are also calculated. The new data obtained in this study are expected to guide the future high resolution experimental work and to assist astronomical search for CH2S2.

Comment on Dunning's correlation-consistent basis sets

1995 ◽  
Vol 243 (1-2) ◽  
pp. 190-192 ◽  
Author(s):  
T. Hashimoto ◽  
K. Hirao ◽  
H. Tatewaki
Keyword(s):  
Basis Sets ◽  
Correlation Consistent ◽  
Consistent Basis
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