Journal ArticleDOI
Molvib - A flexible program for force field calculations
Reads0
Chats0
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
Citations
More filters
Journal ArticleDOI
Spectroscopic (FT-IR and FT-Raman) studies, NBO, HOMO-LUMO, NMR analyses and thermodynamics functions of 5-bromo-2-methoxybenzaldehyde.
TL;DR: The complete molecular orbital simulations and theoretical UV-visible spectra carried out in this study yield better understanding of charge delocalization pattern and stability of the title molecules to a greater extent.
Journal ArticleDOI
FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
S. Jeyavijayan,M. Arivazhagan +1 more
TL;DR: The calculated HOMO and LUMO energies show that charge transfer occur within the molecule and the electric dipole moment and first hyperpolarizability values of the investigated molecule have been computed using ab initio quantum mechanical calculations.
Journal ArticleDOI
Hydrogen bonding network in a chiral alcohol: (1R,2S,5R)-(−)-menthol. Conformational preference studied by IR–Raman–VCD spectroscopies and quantum chemical calculations
TL;DR: In this paper, the molecular structure of menthol and the hydrogen bond networks formed by this species in solution is carried out using quantum chemical calculations in the isolated molecule approach and their corresponding vibrational spectra are then analyzed, both theoretically (HF and DFT) and experimentally, to characterize the different monomers (rotamers) and H-bonded oligomer species in menthol solutions as a function of the concentration.
Journal ArticleDOI
Molecular modeling, DFT quantum chemical analysis, and molecular docking on edotecarin, an indolocarbazole anticancer agent
TL;DR: In this article , the conformation analysis of the edotecarin was performed using the PM3 method and six stable conformations were obtained, and the obtained lowest energy conformation was optimized at the DFT/B3LYP/6-31++G(d,p) level of theory.
Journal ArticleDOI
DFT computation and spectroscopic analysis of N-(p-methoxybenzylidene)aniline, a potentially useful NLO material
TL;DR: In this paper, the authors used density functional theory (DFT) to calculate the molecular geometry of the biologically active molecule N-(p-methoxybenzylidene)aniline (NpMBA) in the ground state.
References
More filters
Journal ArticleDOI
Vibrational analysis of the n-paraffins—II
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.