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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2025-09-25 12:12:21
- Ada
- Member
- Registered: 2021-03-19
- Posts: 4
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
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#2 2025-09-25 12:28:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,165
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.
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#3 2025-10-03 11:39:06
- Ada
- Member
- Registered: 2021-03-19
- Posts: 4
Re: Problem with "Maximum number of bonds" in GATEWAY and SCF
Thanks Ignacio, that worked after I also adjusted R-MIN above the default.
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