Molcas Forum

Ada

Member

Registered: 2021-03-19

Posts: 6

Problem with "Maximum number of bonds" in GATEWAY and SCF

Hi,

I'm having trouble getting a calculation running. It's simulation of a sandwich compound in C1 symmetry. The two ligand both have eta_8 coordination to the metal centre, and GATEWAY therefore evaluates the number of "bonds" as 16, causing SCF to exit with the error "Maximum number of bonds= 12 exceeded for atom   1." Does anybody have a simple solution to this problem?

Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Problem with "Maximum number of bonds" in GATEWAY and SCF

I only see that string in the PCM-related functions. I guess you're using PCM then, and the problem seems to be in automatically assigning atomic radii. Try the Pauling or Sphere keywords in the RF-Input group. Otherwise, please share your input.

Ada

Member

Registered: 2021-03-19

Posts: 6

Re: Problem with "Maximum number of bonds" in GATEWAY and SCF

Thanks Ignacio, that worked after I also adjusted R-MIN above the default.