Dear developers, I am researching at the process of charge transfer. In early times, this part was calculated with the ctp package so I tried to read the former manual. I have some qusetions. 1) How to calculate transfer integral? I noticed that this can be calculated with edft/idft/izindo. 2) When we calculate the site energy, is it necessary to calculate the site energy for every molecule? I noticed that we have done the dft calculation when generate the mapping file. Can I and how can I only use the energy written in the mapping file? 3) I noticed that possibly I cannot get the outersphere reorganization energy by xtp. Will it take a great influence on the whole reorganization energy? 4) What's more, I also feel hard to make sense how to calculate the charge mobility... I am really grateful for you answering my questions with patient and high quality. And the progress of votca is also witnessed. For instance, the xtp_autogen_mapping script helps me a lot to generate the mapping file. Feeling sorry to disturb you. Hoping for your reply with great gratitude!
Best regards, 张恒悦 Hengyue Zhang 分子科学与工程系 Undergraduate, Department of Molecular Science & Engineering 天津大学化工学院 School of Chemical Engineering and Technology, Tianjin University No. 135 Yaguan Rd., Tianjin, P. R. China (300354) 南开大学化学学院 College of Chemistry, Nankai University No. 94 Weijin Rd., Tianjin, P. R. China (300071) Email: [email protected] / [email protected] Tel: +86 137 2187 2381 -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/AIEAuQBKFjmK0Gp9dHsbVqoP.1.1680883653626.Hmail.3020207336%40tju.edu.cn.
