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saeed_E

Member

Registered: 2019-12-21

Posts: 237

My Orca extapolation calculation is terminated with error

Dear Tian,

If possible, please let me very respectfully ask you a question regarding EP2 extrapolation with Orca .
My input file is as follows:

! ExtrapolateEP2(2/3,aug-cc,MP2) tightSCF noautostart miniprint nopop
%pal nprocs 8 end
%maxcore 6000
* xyz 0 1
Ge -0.65404665 0.28720693 0.00002099
F -0.39934132 -0.62003551 -1.45036578
F -0.39889418 -0.62125002 1.44957068
F -0.14216772 1.93769846 0.00056007
O -2.42902584 0.65689909 0.00047210
Cl -3.34283825 -0.82197422 0.00000358
C 2.87619512 -0.12912700 -0.00058681
N 1.70698274 0.04410459 -0.00035343
Cl 4.49691347 -0.36905525 0.00021181
*

$new_job
! ExtrapolateEP2(2/3,aug-cc,MP2) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000
* xyz 0 1
Ge -0.65404665 0.28720693 0.00002099
F -0.39934132 -0.62003551 -1.45036578
F -0.39889418 -0.62125002 1.44957068
F -0.14216772 1.93769846 0.00056007
O -2.42902584 0.65689909 0.00047210
Cl -3.34283825 -0.82197422 0.00000358
C : 2.87619512 -0.12912700 -0.00058681
N : 1.70698274 0.04410459 -0.00035343
Cl: 4.49691347 -0.36905525 0.00021181
*

$new_job
! ExtrapolateEP2(2/3,aug-cc,MP2) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000
* xyz 0 1
Ge: -0.65404665 0.28720693 0.00002099
F : -0.39934132 -0.62003551 -1.45036578
F : -0.39889418 -0.62125002 1.44957068
F : -0.14216772 1.93769846 0.00056007
O : -2.42902584 0.65689909 0.00047210
Cl: -3.34283825 -0.82197422 0.00000358
C 2.87619512 -0.12912700 -0.00058681
N 1.70698274 0.04410459 -0.00035343
Cl 4.49691347 -0.36905525 0.00021181
*

$new_job
! ExtrapolateEP2(2/3,aug-cc,MP2) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000
* xyz 0 1
Ge -0.65404665 0.28720693 0.00002099
F -0.39934132 -0.62003551 -1.45036578
F -0.39889418 -0.62125002 1.44957068
F -0.14216772 1.93769846 0.00056007
O -2.42902584 0.65689909 0.00047210
Cl -3.34283825 -0.82197422 0.00000358
*

$new_job
! ExtrapolateEP2(2/3,aug-cc,MP2) tightSCF noautostart miniprint nopop Pmodel
%pal nprocs 8 end
%maxcore 6000
* xyz 0 1
C 2.87619512 -0.12912700 -0.00058681
N 1.70698274 0.04410459 -0.00035343
Cl 4.49691347 -0.36905525 0.00021181
*

A few seconds after this file is ran, calculation is aborted returning the below error message (please note that to avoid pasting a large output file, I only attach the section regarding the error which terminates the calculation):

Maximum memory used throughout the entire MP2-calculation: 117.6 MB
----- Orbital basis set information -----
Your calculation utilizes the basis: aug-cc-pVTZ
H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

----- AuxJ basis set information -----
Your calculation utilizes the basis: aug-cc-pVTZ-J
Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017
H, C-O : P. F. Provasi, G. A. Aucar, S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001)
R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
T. Enevoldsen, J. Oddershede, S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998)
T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
B : P. F. Provasi, S. P. A. Sauer, J. Chem. Phys. 133, 054308 (2010)
T. Enevoldsen, J. Oddershede, S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998)
T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
F : R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
T. Enevoldsen, J. Oddershede, S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998)
T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
V. Barone, P. F. Provasi, J. E. Peralta, J. P. Snyder, S. P. A. Sauer, R. H. Contreras, J. Phys. Chem. A 107, 4748 (2003)
Al : D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
P. F. Provasi, S. P. A. Sauer, J. Chem. Phys. 133, 054308 (2010)
T. Enevoldsen, J. Oddershede, S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998)
Si : D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
P. F. Provasi, S. P. A. Sauer, J. Chem. Phys. 133, 054308 (2010)
S. P. A. Sauer, W. T. Raynes, J. Chem. Phys. 113, 3121 (2000)
S. P. A. Sauer, W. T. Raynes, R. A. Nicholls, J. Chem. Phys. 115, 5994 (2001)
P, Cl : D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
P. F. Provasi, S. P. A. Sauer, J. Chem. Phys. 133, 054308 (2010)
S : D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
P. F. Provasi, G. A. Aucar, S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001)
Sc-Zn : E. D. Hedegård, J. Kongsted, S. P. A. Sauer, J. Chem. Theory Comput. 7, 4077 (2011)
N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 64107 (2005)
Se : Y. Yu. Rusakov, L. B. Krivdin, S. P. A. Sauer, E. P. Levanova, G. G. Levkovskaya, Magn. Res. Chem. 48, 44-52 (2010)

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: aug-cc-pVTZ/C
H-He, B-F, Al-Ar, Ga-Kr : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017
F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002)
Be, Mg : Obtained from the TURBOMOLE 7.0 basis set library
C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005)
Ne : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017
C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005)
F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002)
Sc-Zn : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017
J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008)

----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)

All done

-----------------------------------------
Extrapolated Energy 2 Basis= aug-cc-pVTZ
-----------------------------------------

*****************************************************************
** There are no AuxJ basis functions on atom number 0 (Ge) **
*****************************************************************
[file orca_main/maininp2.cpp, line 2444]: The basis set was either not assigned or not available for this element - Aborting the run

I would be highly grateful if you kindly let me how I should change my input commands to resolve this problem (please, if possible, correct my input with appropriate keyword(s) so the calculation continues without problem).

In advance, too many thanks for your kind attention and please excuse me for bothering you.
Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: My Orca extapolation calculation is terminated with error

I have no idea, please ask developer in ORCA forum.

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: My Orca extapolation calculation is terminated with error

Thank you very much.

Saeed