Polarization consistent basis sets. VIII. The transition metals Sc-Zn

2013 ◽  
Vol 138 (1) ◽  
pp. 014107 ◽  
Author(s):  
Frank Jensen
Keyword(s):  
Transition Metals ◽  
Basis Sets ◽  
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.

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

2020 ◽  
Vol 22 (46) ◽  
pp. 27037-27052
Author(s):  
Quan Manh Phung ◽  
Masaya Hagai ◽  
Xiao-Gen Xiong ◽  
Takeshi Yanai
Keyword(s):  
Dft Calculations ◽  
Basis Set ◽  
Basis Sets ◽  
Wave Method ◽  
Gaussian Basis Sets ◽  
New Family ◽  
Consistent Basis ◽  
Projector Augmented Wave

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

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