Francesco Ciccarello

4 Questions 2 Answers 0 Followers

Questions related from Francesco Ciccarello

CPHF=RdFreq convergence issue with Gaussian16 ?

Hello, I am encountering a problem in my Gaussian16 calculation related to the convergency of the CPHF cycle: in short my calculation doesn't converge and I cannot understand why. That's the...

12 May 2025 6,148 0 View

Anharmonic calculation with Gaussian16 ?

Hi everyone, I am trying to launch some anharmonic calculations on methane and its tritium derivatives, but I am facing some problem: the calculated anharmonic frequency are pretty far from the...

11 December 2024 2,234 0 View

How to perform a double step optimization with ORCA?

Hello to everyone, I am trying to launch a BLYP optimization with ORCA starting from an already converged calculation at BP level ,exploiting its orbitals and geometry as a guess. I tried...

25 June 2024 3,841 2 View

Why can't I always get the calculation of dynamic (hyper) polarizability with Gaussian16?

Asked 42 seconds ago Hi, I am facing some problems about the CO polarizabilities calculation with gaussian16 chemistry software: if I launch a polar CPHF calculation after a opt freq calculation I...

21 December 2023 4,482 2 View