CC2 transition moment problem

[葉哲和]

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

[andreas...@gmail.com]

Dear Che-Ho Yeh,

this can be fixed by using the additional option

df-cc2,dfmode=1,....

But this should actually be set by Molpro by default if transition moments are computed, we are going to make a fix for this for upcoming binary releases.

Best wishes,

Andreas

[葉哲和]

Dear Andreas,

Thank you for the response and saving me all the time trying different options. Now it works without a problem. I look forward to future updates.

Best regards,

Che

PS. For anyone who is interested, I upload the successful output containing transition moments.

andreas...@gmail.com 在 2026年2月13日 星期五晚上9:58:16 [UTC+8] 的信中寫道：