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

Sayan Dutta sayanchem at gmail.com
Tue Oct 17 16:08:19 CEST 2017

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)2Si2 molecule
using OCCUPATIONS keyword. We have considered (NHC)2 and Si2 (*1Δg*) 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 Si2 fragment. We have also tried with the input file2 mentioning the
desired orbital sequence with corresponding electron occupancy for Si2
fragment.
However, the fails with the error: ERROR DETECTED: LABEL NOT RECOGNIZED.
We need to specify the electronic configuration for  Si2 (*1Δg*)  fragment
as (1σg)2 (1σu)2 (2σg)2 (2σu)2 (3σg)2 (1πu(x))2 (1πu(y))2 (1πg(x))2 (1πg(y))
2 (3σu)2 (4σg)2 (4σu)2 (5σg)2 (2πu(x))2 (2πu(y))0 (2πg(x))0 (2πg(y))0 (5σu)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
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