very strange bug when handle some fitting basis sets

  • houqq
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1 month 2 weeks ago - 1 month 1 week ago #1454 by houqq
Hi,
I have found a very strange bug in DF-(HF/KS) calculations when using some kind of contracted Density Fitting basis sets.

The Input is below:

if use below density fitting basis set:

SCF will give un-physical SCF itersions:
 
You are not authorised to see this attachment.

But if another density fitting basis set:

SCF will give right energy. 

I have tried to modify the ovltol to remove the linear dependence, It did not work; and also tighten the integral accuracy, also not work. 
And also, I have tested other molecules, It seems that this cases could be a rare case, other tested molecules and fitting basis sets did not show this error. 

The attachments are basis sets and outputs. 

QQ
Last edit: 1 month 1 week ago by houqq.

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  • houqq
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1 month 2 weeks ago - 1 month 2 weeks ago #1455 by houqq
Dear MRCC administrators,

I have found that My ID in MRCC has met some kind of problems!

I can not see my issue correctly in the forum like below warning:

You are not authorised to see this attachment.

Qinqing
Last edit: 1 month 2 weeks ago by houqq.

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1 month 2 weeks ago #1456 by forumuser
Attachment.. . 

File Attachment:

File Name: hello.txt
File Size:0 KB

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1 month 2 weeks ago #1457 by forumuser
Dear Qinqing!

Please probe it again. I think, it woks fine - with the default limitations.

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  • houqq
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1 month 2 weeks ago - 1 month 2 weeks ago #1458 by houqq
Dear sir,

Thanks so much for your kindly reply.

However,
if I add a attachment file, I still can not see my own attachments.

It still shows:

You are not authorised to see this attachment.
 
Last edit: 1 month 2 weeks ago by houqq.

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  • kallay
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1 month 6 days ago #1459 by kallay
Dear Qinqing,
Thank you very much for reporting this.
Please download the patches for the following files: dfint_triplets_rangesep.f dfint_triplets.f hrrspher.f integ scf scf_mpi
prop drpa drpa_mpi cis mp2f12

Best regards,
Mihaly Kallay

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