Marcin Andrzejak

2 Questions 15 Answers 0 Followers

Questions related from Marcin Andrzejak

How to enforce Gaussian to use numerical gradients instead of the (default) analytical ones?

I am trying to do geometry optimization of hydrogen fluoride using a very large basis set (cc-pV6Z). Calculations at the CCSD level take much longer than ate the CCSD(T) one, even though that...

07 April 2020 5,621 1 View

How can I compute magnetic transition dipole moments between excited states?

I am looking for a relatively computationally inexpensive method (and possibly: software) to compute magnetic transition dipole moments between the excited states of a medium size molecule (12...

02 March 2015 6,899 5 View