Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in gaussian 9?
If know the answer kindly help me.
Thank you
Dear Ahmed Azaid, try to use pop = full. One other option is to calculate vibrational frequencies. Look at the link for more details, https://gaussian.com/population/
APT charge (also known as GAPT charge) is automatically printed when you perform "freq" task. pop=full only requests Gaussian to print coefficients of all MOs, it is irrelevant to calculation of APT charge.
Note that commonly APT charge should not be used in practice because its value often lacks of strong chemical meaning. I have a blog article to comprehensively discuss features of APT charge: http://sobereva.com/208 (written in Chinese)
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