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very strange bug when handle some fitting basis sets
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3 months 19 hours ago - 2 months 4 weeks ago #1454
by houqq
very strange bug when handle some fitting basis sets was created 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:
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
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.
Last edit: 2 months 4 weeks ago by houqq.
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3 months 18 hours ago - 3 months 18 hours ago #1455
by houqq
Replied by houqq on topic very strange bug when handle some fitting basis sets
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
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: 3 months 18 hours ago by houqq.
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3 months 17 hours ago #1456
by forumuser
Replied by forumuser on topic very strange bug when handle some fitting basis sets
Attachment.. .
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3 months 17 hours ago #1457
by forumuser
Replied by forumuser on topic very strange bug when handle some fitting basis sets
Dear Qinqing!
Please probe it again. I think, it woks fine - with the default limitations.
Please probe it again. I think, it woks fine - with the default limitations.
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- houqq
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3 months 16 hours ago - 3 months 16 hours ago #1458
by houqq
Replied by houqq on topic very strange bug when handle some fitting basis sets
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.
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: 3 months 16 hours ago by houqq.
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- Mihaly Kallay
2 months 3 weeks ago #1459
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic very strange bug when handle some fitting basis sets
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
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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