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Questions related from Mwadham M Kabanda
I am trying to do a frequency calculations on an optimized CASSCF geometry to determine the nature of the stationary point. I use the following instruction for the geometry calculation: # freq...
11 November 2013 9,411 1 View
I would like to determine the singlet excited states of a system with C3h symmetry. I have run a calculation using gaussian09 and the output gives the following information: Excitation energies...
10 October 2013 5,965 8 View
I would like to estimate the non-covalent interaction for a dimer system. I would like to use the MP2/6-31G*(0.25) method. Is the 6-31G*(0.25) basis set possible to use in the Gaussian03 program?...
03 March 2013 403 10 View
When attempting to run a dynamics simulation using Discover module in Materials studio, I came across this problem: Error: Dynamics: Energy difference between successive steps in dynamics is...
02 February 2013 4,248 3 View
I am trying to locate a transition structure, using the QST2 approach on the Gaussian program. I keep getting the job terminating with the following error message: LAPACK or BLAS routine DSYEVD...
02 February 2013 4,009 3 View
Can anyone inform me of the meaning of binding energy usually reported at the end of DFT calculation with Dmol3 (This binding energy is reported even for isolated molecules)?
10 October 2012 4,733 3 View
