UT theoretical chemistry code forum

Hello Dr. Graeme Thank you so much for your reply. I will rerun the calculation using accurate forces (ediff=1e-7) and check if it helps. I use a displacement of 0.015 Angstrom for vibrational frequency calculation. I will try lowering this value to 0.002 Ang and get back to you. I will also try out...

Hello to the admin team I ran a dimer calculation to get the transition state(TS) of H-abstraction from beta-C of ring-opened intermediate of tetrahydrofuran on ZrO2. The forces in the dimer converge and the curvature is negative. I went ahead to do the vibrational frequency calculation of the struc...