关于零点能校正(国外英文资料).docVIP

关于零点能校正(国外英文资料) About the BSSE correction Can you do opt freq while setting the method? Why is there a phenomenon of optimization that does not converge? All four criteria are no! Whats the difference between BSSE energy and BSSE energy? Could it be the total energy of the two molecules? What is the distance between the two molecules when setting BSSE? Now bring back the common problems of BSSE, and please answer them to the comrades or experts of experience. Thank you very much Chenys was published on 2009-11-2 22:58 The first thing you need to understand is that BSSE is just a way of rectifying energy so its perfectly possible to optimize the structure and the frequency of the calculation, but not in the liquid phase. The lack of convergence means that your system is not easy to converge. It is the total energy of the orthopedic system, and BSSE energy is the energy that is corrected and that is the energy difference before and after the correction. The BSSE correction usually only makes sense for larger groups. Sesame 582 is published in 2009-11-3 15:50 Borrow the webmaster topic I ask a question, if the command line at the same time write opt freq counterpoise = 2, the calculated zero-point vibrational energy correction is based on the BSSE correction again, is it necessary? The zero vibration that we are referring to can be corrected by the zero vibration of the BSSE correction. Nkstart is published in 2009-11-3 16:36 [I = s] at the end of the post, nkstart is edited by nkstart at 15:316:39 [/ I] ZPE means that the zero can be corrected, meaning that even the motion of the material under 0K is absolute and cannot be completely static. Now, the vibrational energy is called ZPE, and when we calculate the energy, we need a reference standard for energy zero, which is different, and the reference standard is different. So you need to figure out this ZPE and subtract it. The BSSE was caused by a different set of different Numbers of different descriptions of MO. It