DIRAC calculation mini-issue

[yanzhao lu]

Dear Dirac experts,

Professor, I would like to ask you a small question about DIRAC calculations. The calculation with dyall.cv3z basis set for superheavy 113(Nh) atoms works fine. However, after adding the diffusion basis function (dyall.acv3z), the calculation does not work properly. It shows that only elements with atomic number less than 36 can be used. What should I do?

best regards,

yanzhao

[Ilias Miroslav, doc. RNDr., PhD.]

Hello,

your end error message is >>> ORBPRO error, no. of contracted functions per AO-block    31
                   current maximum number MXCONT               30

you have to change MXCONT in https://gitlab.com/dirac/dirac/-/blob/master/src/include/aovec.h 

and recompile dirac.x again.

Ad: *** WARNING (BASLIB) : Decontracting basis set

 - nuclear charge:   113

 - basis file    : dyall.acv3z                                                                    

Reason: DIRAC cannot yet create proper small component basis

        for contracted large component basis when Z > 36

for such systems you have to use http://diracprogram.org/doc/release-22/manual/integrals.html#uncontract

Miro

---

From: dirac...@googlegroups.com <dirac...@googlegroups.com> on behalf of yanzhao lu <luyanz...@gmail.com>
Sent: Wednesday, January 25, 2023 13:40
To: dirac-users <dirac...@googlegroups.com>
Subject: [dirac-users] DIRAC calculation mini-issue

 

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[Kenneth Dyall]

Maybe the "Reason" part of the error message could be improved - it's not true in general, and that's misleading. 

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[Hans Jørgen Aa. Jensen]

Dear yanzhao

You get the error because you are using an old version of Dirac. In the current Dirac release MXCONT is 40, which is sufficient for all the Dyall basis sets.

Best regards

Hans Jørgen.

[Kenneth Dyall]

Ah! we found the real problem! Thanks, HJ!

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