From owner-chemistry@ccl.net Tue Jan 24 12:27:00 2023
From: "POONAM PARKAR poonamparkar72#%#gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: Query regarding ADMP-MD calculation
Message-Id: <-54841-230124102135-17169-RSIy9BvHlgQkPJxjt+G73g!^!server.ccl.net>
X-Original-From: "POONAM   PARKAR" <poonamparkar72() gmail.com>
Date: Tue, 24 Jan 2023 10:21:33 -0500


Sent to CCL by: "POONAM   PARKAR" [poonamparkar72{}gmail.com]
Dear All
I am Poonam Parkar, a Ph.D. student. I have been studying DFT and involved in 
hydrogen storage. I am testing ADMP-MD simulation for C,B,N,Ti (up to 27 
atoms). But I am unable to run ADMP as the job get terminated running for only 
one scf cycle giving an error message 
 
"GEWDen is stupid about Cholesky+NBsUse<NBasis.
Error termination via Lnk1e in C:\G09W\l502.exe"

Is there any way or efficient keywords to run ADMP for the
described molecule.

My input file is as below
# admp=(maxpoints=200,stepsize=50000,nke=33592,fullscf) wb97XD/6-311++g(d,P) 
iop(1/80=1000000,1/81=1,1/82=250,1/89=1) maxdisk=400GB scf=(xqc, maxcycle=6000, 
verytight)

I even tried for different scf criteria such as qc,yqc,intrep. But got same 
error every time.

Please suggest me some solution.
Thank you in advance!!!


From owner-chemistry@ccl.net Tue Jan 24 15:20:00 2023
From: "Frank Jensen frj!A!chem.au.dk" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Query regarding ADMP-MD calculation
Message-Id: <-54842-230124151752-24282-gKt+0WZk73VhCp15rPCSNw*o*server.ccl.net>
X-Original-From: Frank Jensen <frj,,chem.au.dk>
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Date: Tue, 24 Jan 2023 20:17:29 +0000
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Sent to CCL by: Frank Jensen [frj^_^chem.au.dk]
The error message suggests that the algorithm cannot handle the situation where the basis set (NBasis) is reduced to NBsUse due to near-linear dependency. 
The default is 10^-6. If the smallest eigenvalue in the overlap matrix is only slightly below this, you can turn off the check for small eigenvalues with iop(3/32=1). In that case, you may also want to increase the integral accuracy, by int(acc2e=15). If the smallest eigenvalue is below, say, 10^-8, you are probably too close to a linear dependent basis set to have any chance of getting the SCF to converge.
However, the underlying reason is likely that you are using diffuse functions on all atoms (++). Do you really need this?
And the 6-311G is really only a marginal better basis than 6-31G, and there are more modern basis sets that will give smaller basis set errors for the same computational cost.....

Frank

-----Original Message-----
> From: owner-chemistry+frj==chem.au.dk.:.ccl.net <owner-chemistry+frj==chem.au.dk.:.ccl.net> On Behalf Of POONAM PARKAR poonamparkar72#%#gmail.com
Sent: 24. januar 2023 16:22
To: Frank Jensen <frj.:.chem.au.dk>
Subject: CCL: Query regarding ADMP-MD calculation


Sent to CCL by: "POONAM   PARKAR" [poonamparkar72{}gmail.com]
Dear All
I am Poonam Parkar, a Ph.D. student. I have been studying DFT and involved in hydrogen storage. I am testing ADMP-MD simulation for C,B,N,Ti (up to 27 atoms). But I am unable to run ADMP as the job get terminated running for only one scf cycle giving an error message 
 
"GEWDen is stupid about Cholesky+NBsUse<NBasis.
Error termination via Lnk1e in C:\G09W\l502.exe"

Is there any way or efficient keywords to run ADMP for the described molecule.

My input file is as below
# admp=(maxpoints=200,stepsize=50000,nke=33592,fullscf) wb97XD/6-311++g(d,P)
iop(1/80=1000000,1/81=1,1/82=250,1/89=1) maxdisk=400GB scf=(xqc, maxcycle=6000,
verytight)

I even tried for different scf criteria such as qc,yqc,intrep. But got same error every time.

Please suggest me some solution.
Thank you in advance!!!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt