Molpro not optimising water...

[Matthew Graneri]

Hi there,

I'm having an issue which is very confusing... I'm trying to run an optimisation of H2O (admittedly, using very tight criteria) at CCSD(T)-F12/cc-pCVTZ-F12 level of theory, but for some reason Molpro calculates the initial SCF and then just stops... A .log file does appear before the calculation finishes, but it's empty.

This is my input file:

memory,1500,m
gthresh,energy=1.d-12,zero=1.d-22,oneint=1.d-22,twoint=1.d-22;
gthresh,optgrad=1.d-8,optstep=1.d-8;

angstrom
geometry={
  O           0.0535775172759      0.0535775172759      0.00000000000000
  H           1.0062831732339     -0.059860690509      0.00000000000000
  H          -0.059860690509      1.0062831732339      0.00000000000000
 }

basis={
default,cc-pCVTZ-f12
}
set,charge=0
set,spin=0
hf,accuracy=16,energy=1.0d-10
{CCSD(T)-F12,thrden=1.0d-12,thrvar=1.0d-10}
{optg,mppx=0,grms=1.d-8,srms=1.d-8}

pbqff=energy(2)
show[1,f20.12],pbqff

The main reason I'm confused is that I can use an almost identical input file to calculate a different molecule (the only difference being the coordinates and the charge) and it works without any issues.

Does anyone see anything wrong with what I've done? Are there any reasons Molpro should struggle with H2O in particular? I'd appreciate any help you can give me.

Regards,

Matthew

[peterso...@gmail.com]

Hi Matthew,

I’m not sure when they update the binaries.  Can you switch to an optimization in z-matrix variables instead and see if that helps?

regards,

-Kirk

From: Matthew Graneri <mhvg...@gmail.com>
Date: Thursday, July 30, 2026 at 8:59 AM
To: peterso...@gmail.com <peterso...@gmail.com>
Cc: molpro-user <molpr...@googlegroups.com>
Subject: Re: [molpro-user] Molpro not optimising water...

Hi Kirk,

I'm using Molpro 2026.1. I didn’t know an update had actually been released yet… but would it have fixed any issues connected with geometry optimisations?

Regards,

Matthew

On 30 Jul 2026, at 5:53 pm, peterso...@gmail.com wrote:

Matthew,

what version of Molpro are you using?  Your input works fine for me with 2026.2.

regards,

-Kirk

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[Athena Flint]

Hi Matthew, 

I attempted your calculation as written minus the pbqff lines and it's running normally and has already written to the .log file. It may be something pbqff-related. Did this failure occur from inside the pbqff procedure, or as a standalone test job?

-Athena

--

[Matthew Graneri]

Hi Kirk,

I'm using Molpro 2026.1. I didn’t know an update had actually been released yet… but would it have fixed any issues connected with geometry optimisations?

Regards,

Matthew

On 30 Jul 2026, at 5:53 pm, peterso...@gmail.com wrote:

Matthew,

what version of Molpro are you using?  Your input works fine for me with 2026.2.

regards,

-Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Matthew Graneri <mhvg...@gmail.com>
Date: Thursday, July 30, 2026 at 8:46 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Molpro not optimising water...

[peterso...@gmail.com]

Matthew,

what version of Molpro are you using?  Your input works fine for me with 2026.2.

regards,

-Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Matthew Graneri <mhvg...@gmail.com>
Date: Thursday, July 30, 2026 at 8:46 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Molpro not optimising water...

[Matthew Graneri]

Gah, it was my fault. I wasn't giving Molpro enough memory in my slurm script. I thought that if Molpro ran out of memory it would end with an error message in the molpro output or slurm would give an oom error... But neither gave any errors, so I thought it was all fine.

So sorry for wasting your times!

Regards,

Matthew

[peterso...@gmail.com]

Matthew,

btw, this job doesn’t need anywhere near 1500 mw to run. I think you could run it in 100 with no problem (the output reports the triples needs just less than 3 mw).

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/937437fb-6e05-4806-a308-a634e4827c4bn%40googlegroups.com.