Molcas Forum

jw03

Member

Registered: 2025-11-12

Posts: 1

Using a mixture of quantum packages

Forgive me if what I write seems nonsensical, because I am very new to this.

I have been tasked with finding transition dipole moments for a group of diatomic molecules.

My predecessor used the FSCC method in DIRAC23 to perform the quantum calculations on these molecules. He also used DUO to extract spectroscopic constants.

What I am wondering is, is it possible to take any files from the FSCC calculations performed in DIRAC, like a checkpoint file or a molecular coefficient file, and use these to calculate transition dipole moments in OpenMolcas? I read that the VIBROT module is capable of this, is this available in OpenMolcas?

Or do I have to start from nothing?

Any help would be appreciated.

Thanks,

Jack

Last edited by jw03 (2025-11-12 20:44:04)