#GAUSSIAN 09W RANDOMIZE DIHEDRAL ANGLES SOFTWARE#
> FOAM FATAL ERROR: Maximum number of iterations exceededįrom function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. The potential energy surfaces for the 2-butylhexanoic acid model clusters as a function of the two dihedral angles 1 and 2 (see Figure 1 for definition) were obtained using the Gaussian W09 software (Gaussian Inc., Wallingford, CT, USA) with a 6-311G basis set, density functional theory (DFT) utilizing Becke’s three parameter exchange. bond angles and dihedral angles given by DFT/B3LYP method are equal with those by HF method. At the optimized geometry for the title molecule no imaginary frequency modes were. Dihedral angles are specified with AddAtoms blocks, and are defined by either two or four atoms. The optimized molecule parameters have been evaluated for the calculations of vibrational frequencies by assuming Cs point group symmetry. The value from the input structure is discarded. I have some problem with chtMultiRegionSimpleFoam Randomize dihedral (effect'randomizedihedral') This perturber assigns each specified dihedral angle a uniformly-distributed random value between -180 degrees and 180 degrees.
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