CCSD geometry optimization on the BSSE corrected surface!

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Howdy

I am having trouble running a optimization on the BSSE corrected surface at the CCSD level! The calculation halts during the last step of the numerical gradient. The same input deck works fine for methods were the gradient is calculated analytically.

The input is as follows.


start nh3_dimer

geometry
N     0.484527    -1.128184     0.000000
H 1.504236 -1.106726 0.000000
H 0.204013 -1.669120 0.817839
H 0.204013 -1.669120 -0.817839
H -0.194042 0.448600 0.000000
F -0.567768 1.321518 0.000000
end

basis
N library aug-cc-pvdz
H library aug-cc-pvdz
F library aug-cc-pvdz
bqN library N aug-cc-pvdz
bqH library H aug-cc-pvdz
bqF library F aug-cc-pvdz
end

bsse
mon nh3 1 2 3 4
mon hf 5 6
end

scf
vectors output scf.movecs
direct
UHF
end

task ccsd optimize



And the result.




-----------
CCSD Energy
-----------
Reference energy: -56.205129574960765
CCSD corr. energy: -0.222788365191552
Total CCSD energy: -56.427917940152319

routine      calls  cpu(0)   cpu-min  cpu-ave  cpu-max   i/o
Total 3.60 3.58 3.59 3.60 0.00
------------------------------------------------------------------------
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                                       
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section: 




Thank you in advance.... Michael.

Forum Vet
Threads 8
Posts 1384
Could you provide more details about this failure?
Does it occur early on or does the job terminate after computing a few gradients?

Gets Around
Threads 36
Posts 165
Dear Drs. Edoapra and Michael
 
I can confirm the mistake, which takes place after several steps, thus the initial geometry is not feasible.

...
-----------
CCSD Energy
-----------
Reference energy: -56.205129574938823
CCSD corr. energy: -0.222788365447636
Total CCSD energy: -56.427917940386457

...

routine      calls  cpu(0)   cpu-min  cpu-ave  cpu-max   i/o 
...
Total 2.56 2.56 2.56 2.56 0.00
------------------------------------------------------------------------
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
scf: negative no. of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
34: task ccsd optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
Edited On 5:39:40 AM PDT - Sun, Apr 10th 2016 by Xiongyan21

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Hi, Thanks for the fast response.

The input geometry is pre-optimized at the ccsd/aug-cc-pvdz level on the BSSE contaminated surface. The error occurs on the initial step of the optimization.... but after many energy iterations.

Note: This happens every time I attempt to optimize on the BSSE corrected surface using numerical gradients.... irrespective of the systems.

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Perhaps it's an issue with the binary.
Edited On 4:49:50 PM PDT - Thu, Mar 31st 2016 by Chemje

Gets Around
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Dear Dr. Chemje
  Sorry, I did not make things clear. In my calculation, the error occurs at a certain step in the initial step.
In this case, it is also probable that the error is caused by the initial geometry.
Very Best regards!
Edited On 8:07:30 AM PDT - Mon, Apr 4th 2016 by Xiongyan21

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Hi Dr Xiongyan21.... Once more many thanks for your help.

The initial guess geometry is converged on the BSSE contaminated surface using tight optimization criteria. This problem is not unique to this system but to all I have attempted to optimize at the CCSD level on the BSSE corrected surface.

Perhaps this is an issue with the size of the finite displacement?
Edited On 8:20:02 AM PDT - Fri, Apr 1st 2016 by Chemje

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I will recalculate will a smaller finite displacement size!

Thanks one again.
Edited On 8:19:10 AM PDT - Fri, Apr 1st 2016 by Chemje


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