Molcas Forum

Lorenzo

Member

Registered: 2023-07-26

Posts: 3

Question about LOPROP output

Dear MOLCAS community,

I am running a very simple test to extract LOPROP properties for a water molecule. My input is as follows:

&GATEWAY
COORD=geom.xyz
BASIS=ANO-R2
GROUP = nosym
TITLE = H2O
Douglas-Kroll
RICD

&SEWARD

&SCF
KSDFT=PBE

&LOPROP

At the end of the output, there is a block stating:
"Errors introduced by zeroing multipole moments greater than l = 0,1, ..".
My first question is: what exactly do these numbers refer to?
Secondly, does having large errors (50% or more) here represent a significant problem?

Thank you in advance for your help.

Best regards,

Lorenzo

Lorenzo

Member

Registered: 2023-07-26

Posts: 3

Re: Question about LOPROP output

Any thoughts on this subject?

SeanGibson

Member

Registered: 2025-06-03

Posts: 1

Re: Question about LOPROP output

I am replying here so that I can keep track of this thread.

Last edited by SeanGibson (2025-06-10 08:54:50)

Lorenzo

Member

Registered: 2023-07-26

Posts: 3

Re: Question about LOPROP output

Dear Sean, just checking in to see if you’ve had a chance to review my query.