[ADF列表] ADF计算问题

玛塔·霍尔杜金 marta.choluj在pwr.edu.pl.
星期一9月29日14:40:34 Cest 2014

Dear Sir/Madam,

I performed calculations of excitation energies and oscillator strength using Gaussian and I would like to check my results using ADF. I used the same exchange-correlation functional and basis set in both Gaussian and ADF. I got different results. I think that it could be a problem with the accuracy of integration but I don't know how to set the same number of integration grid points in ADF input as in the Gaussian one. I will be grateful for your help.
I attached input files for Gaussian and ADF calculation.

Yours sincerely
Marta Choluj
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