Dear PSI4 community and developers, @loriab, @jgonthier, @sherrill
I am having issues computing the intramolecular energy using the FISAPT module on a gold complex. After the calculation is done, I have noticed that the induction term it is HUGE!
I have read a previous PSI4 post (Problems with FISAPT for a Cobalt Complex), where another user was having a similar issue. As @loriab mentioned, the issue is related to the need of a decontracted cc-pVTZ basis set for the Metal (for his case was Co) for the MINAO basis role.
Is there any decontracted cc-pVTZ basis for Au for the MINAO basis role? I have checked in the EMSL website without any success.
Is there any alternative for the decontracted cc-pVTZ basis for Au for the MINAO basis role?
Attach you can find a copy of my input and log file. Hope you can help me to figure out what am I during wrong.
Best regards,
Erik Vazquez
PhD. Student, University of North Texasinput.dat (4.7 KB)
output.txt (74.4 KB)