Journal ArticleDOI
Molvib - A flexible program for force field calculations
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TLDR
MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.About:
This article is published in Journal of Molecular Structure.The article was published on 1990-03-01. It has received 654 citations till now. The article focuses on the topics: Cartesian coordinate system & Force field (chemistry).read more
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FT-IR, FT-Raman, UV–Vis spectral and normal coordinate analysis of chlorzoxazone
TL;DR: In this paper, a density functional theory calculation with B3LYP/6-31G(d,p) basis set has been used to determine ground state molecular geometries (bond length and bond angle), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compound.
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Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole
P. Divya,V. Bena Jothy +1 more
TL;DR: In this paper, the structural parameters of Albendazole and corresponding vibrational assignments have been studied using infrared and Raman spectroscopy combined with quantum-chemical calculations, and the results of these spectroscopic studies have been successfully compared against obtained experimental data.
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Vibrational spectra and structure of X3AlOPX3 (XF,Cl)
Igor S. Ignatyev,Tom Sundius +1 more
TL;DR: In this paper, the electronic structure and vibrational spectra of OPX 3 molecules were predicted by quantum chemical methods including correlated methods such as MP2 and B3LYP, and a satisfactory agreement between the predicted and experimental geometry parameters was achieved with a 6-31G basis set which contains at least two sets of polarization d-functions.
Journal ArticleDOI
Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies
TL;DR: In this article, the anaesthetic compound 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide (DEAL) was optimized with the B3LYP-6-311+G (d, p) density functional theory method.
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Experimentally and theoretically via high quality density function theory modelling technique and nonlinear optical analyses of 2,6-Dimethoxy-4-hydroxybenzaldehyde
TL;DR: In this article , the results of experimental and density of functional theory (DFT) of 2,6-Dimethoxy-4-hydroxybenzaldehyde (DMHB) were reported.
References
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Vibrational analysis of the n-paraffins—II
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Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
TL;DR: A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods and the advantage of using linear potential constants in strained and constrained systems is retained.
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Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
TL;DR: In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.
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A new damped least-squares method for the calculation of molecular force fields
TL;DR: In this article, a modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented, which is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization.
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Calculation of inertia defect: Part IV. Ethylene-type molecules
TL;DR: In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.