[ADF-LIST] Problem in ETS-NOCV Calculation for (NHC)2Si2 Molecule

Erik van Lenthe vanlenthe at scm.com
Wed Oct 18 12:01:24 CEST 2017

Dear Sayan Dutta,

The subkey '1SIGMA.g' is not recognized, one should use the subkey 
'SIGMA.g', and put occupation numbers for each orbital level 
subsequently, see
https://www.scm.com/doc/ADF/Input/Electronic_Configuration.html#explicit-occupation-numbers

Instead of

OCCUPATIONS
5SIGMA.u 0.0
2PI.g:y 0.0
2PI.g:x 0.0
2PI.u:y 0.0
2PI.u:x 2.0
5SIGMA.g 2.0
4SIGMA.u 2.0
4SIGMA.g 2.0
3SIGMA.u 2.0
1PI.g:y 2.0
1PI.g:x 2.0
1PI.u:y 2.0
1PI.u:x 2.0
3SIGMA.g 2.0
2SIGMA.u 2.0
2SIGMA.g 2.0
1SIGMA.u 2.0
1SIGMA.g 2.0
end

one should thus use

OCCUPATIONS
SIGMA.g 2.0 2.0 2.0 2.0 2.0 0.0
SIGMA.u 2.0 2.0 2.0 2.0 0.0
PI.g 4.0
PI.u 4.0 2.0
end

which can also be written as

OCCUPATIONS
SIGMA.g 10.0
SIGMA.u 8.0
PI.g 4.0
PI.u 6.0
end

Note this is effectively the same as you used in Input file 1 for Si2.
Note that you can not use a different occupation for PI.x and PI.y. The 
above example means that in 2Pi:x and 2Pi:y will have 1 electron.
If you want to use a different occupation for PI:x and PI:y, one should 
use a lower symmetry than D(LIN), for example D(2H), and use occupations 
that mimic the occupation that you want.

Best regards,
Erik van Lenthe
SCM

You wrote:
> Dear Sir,
>
> I am sayan Dutta, pursuing Ph. D. under supervision of  Dr. Debasis 
> Koley at Indian Institute of Science Education and Research (IISER) 
> Kolkata, India. Recently, we are facing problem in ETS-NOCV 
> calculation for (NHC)_2 Si_2  molecule using OCCUPATIONS keyword. We 
> have considered (NHC)_2 _and Si_2 (*^1 Δ_g *) as fragments.
>
> I have mentioned the details of the input files for your 
> investigation. Though the job for the input file1 terminates normally, 
> we have obtained significantly higher values for pauli repulsion and 
> orbital interaction energy terms. Probably, we have done some mistake 
> in orbital occupations of Si_2  fragment. We have also tried with the 
> input file2 mentioning the desired orbital sequence with corresponding 
> electron occupancy for Si_2 fragment. However, the fails with the 
> error: ERROR DETECTED: LABEL NOT RECOGNIZED.  We need to specify the 
> electronic configuration for Si_2 (*^1 Δ_g *) fragment as (^1 σ_g )^2 
> (^1 σ_u )^2 (^2 σ_g )^2 (^2 σ_u )^2 (^3 σ_g )^2 (^1 π_u(x) )^2 (^1 
> π_u(y) )^2 (^1 π_g(x) )^2 (^1 π_g(y) )^2 (^3 σ_u )^2 (^4 σ_g )^2 (^4 
> σ_u )^2 (^5 σ_g )^2 (^2 π_u(x) )^2 (^2 π_u(y) )^0 (^2 π_g(x) )^0 (^2 
> π_g(y) )^0 (^5 σ_u )^0 .
>
> *Input file 1:*
>
> #! /bin/sh
>
> $ADFBIN/adf -n2 << eor
> Title NHC2 run
>
> atoms cartesian
> H      -0.957000000000      -2.115000000000 2.672000000000
> H       0.957000000000       2.115000000000 -2.672000000000
> C       0.223000000000       2.283000000000 -0.079000000000
> C      -0.223000000000      -2.283000000000 0.079000000000
> N      -0.019000000000       3.070000000000 1.008000000000
> N       0.019000000000      -3.070000000000 -1.008000000000
> N       0.071000000000      -3.082000000000 1.142000000000
> N      -0.071000000000       3.082000000000 -1.142000000000
> C      -0.498000000000       4.330000000000 -0.727000000000
> C       0.498000000000      -4.330000000000 0.727000000000
> C       0.466000000000      -4.322000000000 -0.627000000000
> C      -0.466000000000       4.322000000000 0.627000000000
> C       0.137000000000       2.620000000000 2.382000000000
> C      -0.137000000000      -2.620000000000 -2.382000000000
> C      -0.010000000000      -2.638000000000 2.524000000000
> C       0.010000000000       2.638000000000 -2.524000000000
> H      -0.714000000000       5.084000000000 1.344000000000
> H       0.714000000000      -5.084000000000 -1.344000000000
> H       0.781000000000      -5.100000000000 1.422000000000
> H      -0.781000000000       5.100000000000 -1.422000000000
> H       0.173000000000       3.494000000000 3.032000000000
> H      -0.173000000000      -3.494000000000 -3.032000000000
> H       0.047000000000      -3.510000000000 3.176000000000
> H      -0.047000000000       3.510000000000 -3.176000000000
> H      -0.692000000000       1.968000000000 2.663000000000
> H       0.692000000000      -1.968000000000 -2.663000000000
> H       0.803000000000      -1.943000000000 2.743000000000
> H      -0.803000000000       1.943000000000 -2.743000000000
> H       1.063000000000       2.048000000000 2.461000000000
> H      -1.063000000000      -2.048000000000 -2.461000000000
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry NOSYM
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> endinput
> eor
>
> mv TAPE21 NHC2.t21
>
> $ADFBIN/adf -n2 << eor
> Title Si2 run
>
> atoms cartesian
> Si       1.008000000000       0.492000000000 -0.126000000000
> Si      -1.008000000000      -0.492000000000 0.126000000000
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry D(LIN)
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> OCCUPATIONS
> DELTA.g 0.0
> DELTA.u 0.0
> PHI.g 0.0
> PHI.u 0.0
> PI.g 4.0
> PI.u 6.0
> SIGMA.g 10.0
> SIGMA.u 8.0
> end
>
> endinput
> eor
>
> mv TAPE21 Si2.t21
>
>
> $ADFBIN/adf -n2 << eor
> Title:NHC--Si2 etsnocv acitivated by etsnocv and print etslowdin
>
> atoms cartesian
> H      -0.957000000000      -2.115000000000       2.672000000000 f=f1
> H       0.957000000000       2.115000000000      -2.672000000000 f=f1
> C       0.223000000000       2.283000000000      -0.079000000000 f=f1
> C      -0.223000000000      -2.283000000000       0.079000000000 f=f1
> N      -0.019000000000       3.070000000000       1.008000000000 f=f1
> N       0.019000000000      -3.070000000000      -1.008000000000 f=f1
> N       0.071000000000      -3.082000000000       1.142000000000 f=f1
> N      -0.071000000000       3.082000000000      -1.142000000000 f=f1
> C      -0.498000000000       4.330000000000      -0.727000000000 f=f1
> C       0.498000000000      -4.330000000000       0.727000000000 f=f1
> C       0.466000000000      -4.322000000000      -0.627000000000 f=f1
> C      -0.466000000000       4.322000000000       0.627000000000 f=f1
> C       0.137000000000       2.620000000000       2.382000000000 f=f1
> C      -0.137000000000      -2.620000000000      -2.382000000000 f=f1
> C      -0.010000000000      -2.638000000000       2.524000000000 f=f1
> C       0.010000000000       2.638000000000      -2.524000000000 f=f1
> H      -0.714000000000       5.084000000000       1.344000000000 f=f1
> H       0.714000000000      -5.084000000000      -1.344000000000 f=f1
> H       0.781000000000      -5.100000000000       1.422000000000 f=f1
> H      -0.781000000000       5.100000000000      -1.422000000000 f=f1
> H       0.173000000000       3.494000000000       3.032000000000 f=f1
> H      -0.173000000000      -3.494000000000      -3.032000000000 f=f1
> H       0.047000000000      -3.510000000000       3.176000000000 f=f1
> H      -0.047000000000       3.510000000000      -3.176000000000 f=f1
> H      -0.692000000000       1.968000000000       2.663000000000 f=f1
> H       0.692000000000      -1.968000000000      -2.663000000000 f=f1
> H       0.803000000000      -1.943000000000       2.743000000000 f=f1
> H      -0.803000000000       1.943000000000      -2.743000000000 f=f1
> H       1.063000000000       2.048000000000       2.461000000000 f=f1
> H      -1.063000000000      -2.048000000000      -2.461000000000 f=f1
> Si      1.008000000000       0.492000000000      -0.126000000000 f=f2
> Si     -1.008000000000      -0.492000000000       0.126000000000 f=f2
> end
>
> fragments
> f1 NHC2.t21
> f2 Si2.t21
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry NOSYM
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> FRAGOCCUPATIONS
> f1
> A 52 // 52
> subend
> f2
> DELTA.g 0 // 0
> DELTA.u 0 // 0
> PHI.g 0 // 0
> PHI.u 0 // 0
> PI.g  2 // 2
> PI.u 3 // 3
> SIGMA.g 5 // 5
> SIGMA.u 4 // 4
> subend
> end
>
> ETSNOCV RHOKMIN=1.e-3 EKMIN=1.5 ENOCV=0.05
>
> print etslowdin
> SAVE TAPE13
>
> BeckeGrid
>     Quality Good
> End
>
> PRINT LOGFILE
> endinput
> eor
>
> *Input file 2:*
>
> #! /bin/sh
>
> $ADFBIN/adf -n2 << eor
> Title NHC2 run
>
> atoms cartesian
> H      -0.957000000000      -2.115000000000 2.672000000000
> H       0.957000000000       2.115000000000 -2.672000000000
> C       0.223000000000       2.283000000000 -0.079000000000
> C      -0.223000000000      -2.283000000000 0.079000000000
> N      -0.019000000000       3.070000000000 1.008000000000
> N       0.019000000000      -3.070000000000 -1.008000000000
> N       0.071000000000      -3.082000000000 1.142000000000
> N      -0.071000000000       3.082000000000 -1.142000000000
> C      -0.498000000000       4.330000000000 -0.727000000000
> C       0.498000000000      -4.330000000000 0.727000000000
> C       0.466000000000      -4.322000000000 -0.627000000000
> C      -0.466000000000       4.322000000000 0.627000000000
> C       0.137000000000       2.620000000000 2.382000000000
> C      -0.137000000000      -2.620000000000 -2.382000000000
> C      -0.010000000000      -2.638000000000 2.524000000000
> C       0.010000000000       2.638000000000 -2.524000000000
> H      -0.714000000000       5.084000000000 1.344000000000
> H       0.714000000000      -5.084000000000 -1.344000000000
> H       0.781000000000      -5.100000000000 1.422000000000
> H      -0.781000000000       5.100000000000 -1.422000000000
> H       0.173000000000       3.494000000000 3.032000000000
> H      -0.173000000000      -3.494000000000 -3.032000000000
> H       0.047000000000      -3.510000000000 3.176000000000
> H      -0.047000000000       3.510000000000 -3.176000000000
> H      -0.692000000000       1.968000000000 2.663000000000
> H       0.692000000000      -1.968000000000 -2.663000000000
> H       0.803000000000      -1.943000000000 2.743000000000
> H      -0.803000000000       1.943000000000 -2.743000000000
> H       1.063000000000       2.048000000000 2.461000000000
> H      -1.063000000000      -2.048000000000 -2.461000000000
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry NOSYM
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> endinput
> eor
>
> mv TAPE21 NHC2.t21
>
> $ADFBIN/adf -n2 << eor
> Title Si2 run
>
> atoms cartesian
> Si       1.008000000000       0.492000000000 -0.126000000000
> Si      -1.008000000000      -0.492000000000 0.126000000000
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry D(LIN)
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> OCCUPATIONS
> 5SIGMA.u 0.0
> 2PI.g:y 0.0
> 2PI.g:x 0.0
> 2PI.u:y 0.0
> 2PI.u:x 2.0
> 5SIGMA.g 2.0
> 4SIGMA.u 2.0
> 4SIGMA.g 2.0
> 3SIGMA.u 2.0
> 1PI.g:y 2.0
> 1PI.g:x 2.0
> 1PI.u:y 2.0
> 1PI.u:x 2.0
> 3SIGMA.g 2.0
> 2SIGMA.u 2.0
> 2SIGMA.g 2.0
> 1SIGMA.u 2.0
> 1SIGMA.g 2.0
> end
>
> endinput
> eor
>
> mv TAPE21 Si2.t21
>
>
> $ADFBIN/adf -n2 << eor
> Title:NHC--Si2 etsnocv acitivated by etsnocv and print etslowdin
>
> atoms cartesian
> H      -0.957000000000      -2.115000000000       2.672000000000 f=f1
> H       0.957000000000       2.115000000000      -2.672000000000 f=f1
> C       0.223000000000       2.283000000000      -0.079000000000 f=f1
> C      -0.223000000000      -2.283000000000       0.079000000000 f=f1
> N      -0.019000000000       3.070000000000       1.008000000000 f=f1
> N       0.019000000000      -3.070000000000      -1.008000000000 f=f1
> N       0.071000000000      -3.082000000000       1.142000000000 f=f1
> N      -0.071000000000       3.082000000000      -1.142000000000 f=f1
> C      -0.498000000000       4.330000000000      -0.727000000000 f=f1
> C       0.498000000000      -4.330000000000       0.727000000000 f=f1
> C       0.466000000000      -4.322000000000      -0.627000000000 f=f1
> C      -0.466000000000       4.322000000000       0.627000000000 f=f1
> C       0.137000000000       2.620000000000       2.382000000000 f=f1
> C      -0.137000000000      -2.620000000000      -2.382000000000 f=f1
> C      -0.010000000000      -2.638000000000       2.524000000000 f=f1
> C       0.010000000000       2.638000000000      -2.524000000000 f=f1
> H      -0.714000000000       5.084000000000       1.344000000000 f=f1
> H       0.714000000000      -5.084000000000      -1.344000000000 f=f1
> H       0.781000000000      -5.100000000000       1.422000000000 f=f1
> H      -0.781000000000       5.100000000000      -1.422000000000 f=f1
> H       0.173000000000       3.494000000000       3.032000000000 f=f1
> H      -0.173000000000      -3.494000000000      -3.032000000000 f=f1
> H       0.047000000000      -3.510000000000       3.176000000000 f=f1
> H      -0.047000000000       3.510000000000      -3.176000000000 f=f1
> H      -0.692000000000       1.968000000000       2.663000000000 f=f1
> H       0.692000000000      -1.968000000000      -2.663000000000 f=f1
> H       0.803000000000      -1.943000000000       2.743000000000 f=f1
> H      -0.803000000000       1.943000000000      -2.743000000000 f=f1
> H       1.063000000000       2.048000000000       2.461000000000 f=f1
> H      -1.063000000000      -2.048000000000      -2.461000000000 f=f1
> Si      1.008000000000       0.492000000000      -0.126000000000 f=f2
> Si     -1.008000000000      -0.492000000000       0.126000000000 f=f2
> end
>
> fragments
> f1 NHC2.t21
> f2 Si2.t21
> end
>
> basis
>  Type TZ2P
>  Core None
> end
>
> symmetry NOSYM
>
> xc
>   gga BP86
> end
>
> RELATIVISTIC Scalar ZORA
>
> FRAGOCCUPATIONS
> f1
> A 52 // 52
> subend
> f2
> 5SIGMA.u 0 // 0
> 2PI.g:y 0 // 0
> 2PI.g:x 0 // 0
> 2PI.u:y 0 // 0
> 2PI.u:x 1 // 1
> 5SIGMA.g 1 // 1
> 4SIGMA.u 1 // 1
> 4SIGMA.g 1 // 1
> 3SIGMA.u 1 // 1
> 1PI.g:y 1 // 1
> 1PI.g:x 1 // 1
> 1PI.u:y 1 // 1
> 1PI.u:x 1 // 1
> 3SIGMA.g 1 // 1
> 2SIGMA.u 1 // 1
> 2SIGMA.g 1 // 1
> 1SIGMA.u 1 // 1
> 1SIGMA.g 1 // 1
> subend
> end
>
> ETSNOCV RHOKMIN=1.e-3 EKMIN=1.5 ENOCV=0.05
>
> print etslowdin
> SAVE TAPE13
>
> BeckeGrid
>     Quality Good
> End
>
> PRINT LOGFILE
> endinput
> eor
>
> Thank you in advance for your help and I am looking forward to your 
> kind suggestions.
>
> With regards,
> Sayan Dutta
>
>
>
> -- 
> Sayan Dutta Senior Research Fellow (SRF) Department of Chemical 
> Sciences Indian Institute of Science Education and Research (IISER) 
> Kolkata Mohanpur-741 246, India
>
>
> N�n�r����)em�h�yhiם�w^��


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