Curse of the nano-Hartree

Greetings,
Before posting to the MOLPRO forum I triple-checked everything, and suspect that the problem might be that I made the GENBAS file using MOLPRO's output, but MOLPRO's output rounds off the last digit:

In the attached figure we can see that the contraction coefficient 0.0000058 became 0.000006 and -0.0000011 became -0.000001.

I am re-doing the calculation now.
With best wishes,
Nike

Greetings!
The problem was indeed the fact that the 0.0000001 digit (1e-7) digit in the basis set numbers had been cut off in the MOLPRO output that I used to generate the GENBAS file. But MOLPRO had still been using that 1e-7 digit in the internal calculations, so MOLPRO was using a slightly more optimized basis set which gave a lower energy by 62 nano-Hartree.

With the fixed GENBAS, we have pico-Hartree agreement with MOLPRO;

I am now proceeding to make another attempt at compiling with the new ovirt.f (and mrcc, xmrcc, goldstone, and combin) to see if the correlation problem with big basis sets goes away.

With best wishes!
Nike

Dear Nike,

I have started to investigate the slow integral transformation issue. Could you upload the output file again? (Links above do not work.)

Best wishes, Zoltan Rolik

Dear Zoltan,
Thank you for looking into this!
Which of the links in this thread do not work?
I just clicked no every one of them and I am getting the output files displayed in my browser!
With best wishes!
Nike

Dear Nike,

this is the one: github.com/ndattani/AI_ENERGIES/blob/mas...OUR_notConverged.txt

Thank you for your help!

Best wishes, Zoltan

Dear Zoltan,
That link never showed up in this thread, it must be from a different one.

I am finding this link to be working:

github.com/ndattani/AI_ENERGIES/blob/mas...OUR_notConverged.txt

What you had was:
github.com/ndattani/AI_ENERGIES/blob/mas...OUR_notConverged.txt

It appears that I had changed aug-cc-pCV6Z-NR-Koput to aug-cc-pCV6Z-NR because I am using Koput's basis sets as the "default" here since the Koput series goes up to 8Z and the Peterson series ends at 6Z and I want consistency for good extrapolations.

If I changed the name of a file, still all of my "ab initio energy" calculations can be found here though: github.com/ndattani/AI_ENERGIES/

It is a database of all ab initio energy calculations.

With best wishes!
Nike