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Local Correlation from modified localized HF orbitals
- prasanta13
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1 month 2 weeks ago #1629
by prasanta13
Replied by prasanta13 on topic Local Correlation from modified localized HF orbitals
Sorry Professor for the misunderstanding, I do not want to perform conventional Canonical CCSD.
Let me be clear on what I have achieved so far. I have a set of localized orbitals, from which I have created the MOCOEF.LOC file, thanks to MOKIT.
Now, I want to perform Local CCSD with the approach you mentioned. Could you please correct me if the keywords in MINP file is right or not?
with LNO approximation: MINP FILE BELOW,
mem=8GB
basis=cc-pVDZ
dfbasis_scf=None
dfbasis_cor=None
calc=LNO-CCSD
uncontract=on
gauss=cart
verbosity=3
cctol=12
core=0
symm=0
charge=0
mult=1
orblocguess=read
geom=xyz
4
H -1.67479400 -0.37892300 0.00104900
H -1.67391300 0.38159400 0.00060400
H 1.29423900 -0.01265700 -0.00810500
H 2.05446800 0.00998700 0.00645300
Upon running the code, I get this output
Checking keyword combinations...
talg=lapl is only compatible with .not.(dfbasis_cor.eq.none)
Fatal error in minp.
Program will stop.
************************ 2026-05-01 18:04:42 *************************
Error at the termination of mrcc.
**********************************************************************
I am surprised to see this, as I have not used CCSD(T) but CCSD.
Let me be clear on what I have achieved so far. I have a set of localized orbitals, from which I have created the MOCOEF.LOC file, thanks to MOKIT.
Now, I want to perform Local CCSD with the approach you mentioned. Could you please correct me if the keywords in MINP file is right or not?
with LNO approximation: MINP FILE BELOW,
mem=8GB
basis=cc-pVDZ
dfbasis_scf=None
dfbasis_cor=None
calc=LNO-CCSD
uncontract=on
gauss=cart
verbosity=3
cctol=12
core=0
symm=0
charge=0
mult=1
orblocguess=read
geom=xyz
4
H -1.67479400 -0.37892300 0.00104900
H -1.67391300 0.38159400 0.00060400
H 1.29423900 -0.01265700 -0.00810500
H 2.05446800 0.00998700 0.00645300
Upon running the code, I get this output
Checking keyword combinations...
talg=lapl is only compatible with .not.(dfbasis_cor.eq.none)
Fatal error in minp.
Program will stop.
************************ 2026-05-01 18:04:42 *************************
Error at the termination of mrcc.
**********************************************************************
I am surprised to see this, as I have not used CCSD(T) but CCSD.
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- nagypeter
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1 month 1 week ago #1630
by nagypeter
Replied by nagypeter on topic Local Correlation from modified localized HF orbitals
Local correlation / LNO is only implemented with DF, so you cannot turn off DF via dfbasis_cor=None. This is the case for all LNO methods, LNO-CCSD and so on.
The available DF basis sets are not optimized for uncontract=on. Depending on your application, you should not use uncontract=on or optimize a dedicated DF basis for the uncontracted basis set.
The available DF basis sets are not optimized for uncontract=on. Depending on your application, you should not use uncontract=on or optimize a dedicated DF basis for the uncontracted basis set.
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2 weeks 4 days ago #1642
by prasanta13
Replied by prasanta13 on topic Local Correlation from modified localized HF orbitals
Thank you Professor. For the current testing purpose, I am running uncontracted basis functions. Apart from that, I have run the job using your recommendation. However, I found that "Fatal error in drpa" which I can not understand, I am sharing the output file for your experienced observation.
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2 weeks 4 days ago #1643
by nagypeter
Replied by nagypeter on topic Local Correlation from modified localized HF orbitals
You did not share the output.
Probably again you run into some unsupported combination of special features. I would recommend not to deviate too much from my recommendations.
Probably again you run into some unsupported combination of special features. I would recommend not to deviate too much from my recommendations.
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2 weeks 3 days ago #1644
by prasanta13
Replied by prasanta13 on topic Local Correlation from modified localized HF orbitals
Very sorry Professor. Here is the output file. You can see that I have only made minimal changes to the input file.
Attachments:
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- nagypeter
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1 day 3 hours ago #1645
by nagypeter
Replied by nagypeter on topic Local Correlation from modified localized HF orbitals
gauss=cart is not supported for LNO-CC methods.
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