Molcas Forum

Anugraha

Member

Registered: 2025-12-17

Posts: 22

SCF Calculation Fails Before SEWARD Module With Cs Symmetry Constraint

Dear Molcas Development Team,

I am performing an SCF calculation with a floating point and a Cs symmetry constraint. I have attached the input file that I used:

However, the calculation terminated before the SEWARD module, and I noticed that no nuclear energy was calculated in the log file. I am also attaching the log file here.

In the status file i can see the message : "Seward: Computing 2-electron integrals,  50.00% done so far."
I am attaching the error file that was generated.

But When I ran the same calculation without the symmetry constraint, it completed successfully.

I would be very Thankful for any help in resolving this error.

Thank you
Anugraha C P

Last edited by Anugraha (2026-01-29 11:01:38)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: SCF Calculation Fails Before SEWARD Module With Cs Symmetry Constraint

You ask for z-symmetry, but your geometry is not symmetric (the Z coordinates are off-zero). That means all the atoms will be replicated, mirrored across the XY plane. You can see that in:

Nuclear Potential Energy   ******************** au

and probably in the geometry reported by Gateway.

Set the Z coordinates to 0.0 and try again.

Anugraha

Member

Registered: 2025-12-17

Posts: 22

Re: SCF Calculation Fails Before SEWARD Module With Cs Symmetry Constraint

Thank you very much Sir . The error is now resolved and the calculation has completed successfully.

Anugraha C P