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Questions related from Somnath Bhowmick
I am trying to calculate van der Waals radius for silver atoms and ions. Could anyone explain the steps required to perform accurate calculations.
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Basically I want to save coordinates and momentum of atoms after n time step so that I can restart my calculation in case of an error or exceeding wall time. My MD code is in Fortran.
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I am doing some test CASSCF calculation followed by a NBO analysis in Gaussian09. For ex: If I want to analyze the triplet spin of the first excited B2 state (in c2v symmetry) of water, how do I...
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I want to calculate potential energy curve and change in dipole moment for F- (fluorine anion) approach to the H2 molecule. Since, dipole moment of ionic molecule depends on the choice of...
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