CC2 transition moment problem

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葉哲和

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9:44 AM (6 hours ago) 9:44 AM
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Dear Molpro developers,

I wanted to calculate CC2 excitation energies and transition moments. I tried both 2025.3 and 2025.4 but they always gave me an error message saying:

 ? Error

 ? imode_df needs to be set to 1

 ? The problem occurs in cc2_exc_init


I believe this is due to some variable value misplacement in the source code. However, I am using Molpro from a prebuild binary. So no hope for me as so far.


Anyone having clue?


Best regards,

Che-Ho Yeh

molpro2025.3.out
molpro2025.4.out
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