Error in reading ANO contraction coefficients ...

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loelik
Posts: 2
Joined: 14 May 2015, 17:51
First name(s): Leonid
Last name(s): Kirianov
Affiliation: Student
Country: Germany

Error in reading ANO contraction coefficients ...

Post by loelik » 14 May 2015, 18:29

Hello dear community,

i have a little bit trouble to verify the results of Salek et al (2003) 446-452, the allready quite famous paper here.
My aim is to calculate later a 2pa cross section of a photoinitiator, but since i'm very new to quantum chemistry, i started with the paper above.

The error accurs just with the basis set "Sadlej-pVTZ-J", but this is the one used in the paper!

The error is:
Reason: BASLIB: Error in reading ANO contraction coefficients from basis set file.

The OUT-File:
H2O-symm.out
(15.52 KiB) Downloaded 234 times
I hope that i'm dooing not too wrong and the question is not too trivial.

Thanks a lot
Leo

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Error in reading ANO contraction coefficients ...

Post by taylor » 14 May 2015, 18:46

I admit that it is somewhat embarrassing, being the co-inventor of ANO basis sets (although in my own defence having no role whatever in the implementation of reading them in Dalton), I can only speculate here, rather than make statements of certainty. But there are some subtleties about reading these basis sets from the basis library and I suspect this may be the issue here. If you try your calculation again with an "ordinary" basis --- maybe cc-pVTZ, say, or better if shieldings are your ultimate target something like pcS-2, does it work? If it does, you are undoubtedly dealing with some "reading ANO basis set" issues, which we can help you with. Either by someone who knows more about how this is implemented giving you direct advice, or by someone (like me...) telling you how to build the basis for yourself, independently. If other basis sets fail like your attempt to use the Sadlej basis, then there is some problem with your Dalton build.

We will try to help, but first we (or at least I !) need an answer to the question: is it just this basis, or does it always fail?

Best regards
Pete

loelik
Posts: 2
Joined: 14 May 2015, 17:51
First name(s): Leonid
Last name(s): Kirianov
Affiliation: Student
Country: Germany

Re: Error in reading ANO contraction coefficients ...

Post by loelik » 14 May 2015, 21:17

Hi Pete,

thanks for the incredible fast reply.

The problem appears just and only with this one basis set (Sadlej-pVTZ-J). cc-pVTZ or Sadlej-pVTZ are working fine. So i would say this is the "reading ANO basis set" issue.
Because i intended to verify the results from "Salek et al 2003" to get familiar with Dalton, it is not so crucial for my later purpose. I just wondered what is going wrong? )

But I would appreciate an advice about how to construct the basis set for my final purpose very much)


Thank you once again
Leo

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Error in reading ANO contraction coefficients ...

Post by taylor » 18 May 2015, 11:45

I think the problem is the following. An "ANO basis" as handled within Dalton (I don't mean ANO basis sets generally, I mean purely the handling within Dalton) is read using basically the format used internally by the program MOLCAS. All other basis sets use a format very similar to the original MOLECULE program from more than forty years ago. Dalton determines which sort of basis set file it is from the filename, comparing to a set of "known" ANO basis filenames.

Unfortunately, one of these tests includes a clause

Code: Select all

ELSE IF (BASNAM(1:11) .EQ. 'Sadlej-pVTZ') THEN
and this means both Sadlej-pVTZ and Sadlej-pVTZ-J pass this test. This is unfortunate because while the former is indeed in MOLCAS format the latter is not! Hence the program is trying to use MOLCAS format to read the basis and fails. I am quite confident this is the problem, partly because it is clear not so long ago someone changed the name of the -J basis from something like Sad-J to the current Sadlej-pVTZ-J.

Before I post this to developers for fixing in the code and also before you hack your own copy, I would ask you to confirm my suspicions. Please copy (rather than rename, which is bound to lead to confusion subsequently...) the basis file Sadlej-pVTZ-J to (say) Sad-J, in the basis library, and then rerun the calculation with the new basis filename. If this calculation runs it will provide confirmation that this is the problem.

(I cannot run this test myself at the moment because I am on travel, or rather was on travel but have now reached my destination, but I don't immediately have access to a machine to test my conjecture.)

Best regards
Pete

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