Posted by Garold Murdachaew on November 17, 2006 at 15:12:50:
Dear Molcas Experts,
I am attempting to do a simple hf and mp2 calculation using an inline basis and ecp input. The system is Xe dimer and I am also using a midbond or ghost function (with label Be here and charge zero--do I need to use any special label when using ghost functions or doing counterpoise corrections?). The program ends immediately with an error message:
ERROR IN GET_F: TRYING TO READ 4 VALUES
Is there some probelm with the input format of the basis or ecp? I obtained the Xe basis/ecp directly from the molcas site. The input and output files are included below.
Note that, strangely enough, if I run without the midbond function (the Be) AND also add two spaces after every line of the type
6; ! f potential
in the Xe PP, then molcas runs to completion.
Thank you for your assistance,
Garold Murdachaew
input file Xe2_1.input :
&SEWARD &END
Title
Xe2 molecule
*Symmetry
* x y z
*
Basis set
*
Xe.ECP.Hay-Wadt.3s3p.2s2p.8e-LANL2DZ. / inline
* Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284
* core [Kr,4d], Valence [5s, 5p]
* Basis set taken from: /molcas/basis/64/ECP.HAY-WADT.txt ; before from: http://www.emsl.pnl.gov:2080/forms/basisform.html
8.0 1
3 2
0.7646
0.5322
0.1491
-3.6543172 0.0000000
4.1674919 0.0000000
0.0000000 1.0000000
3 2
1.2110
0.3808
0.1259
-0.2616924 0.0000000
1.1570355 0.0000000
0.0000000 1.0000000
PP,xe,46,3;
6; ! f potential
0, 442.513831,-.07760990;
1, 106.000553,-32.433295;
2, 32.6123743,-151.08534;
2, 9.47396670,-46.497763;
2, 3.11471950,-17.808099;
2,0.919447200,-1.6481163;
5; ! s-f potential
0, 148.740072,2.91703080;
1, 74.7687436,52.0620644;
2, 34.1548413,293.286567;
2, 9.68996750,122.861037;
2, 2.10659470,41.6867277;
5; ! p-f potential
0, 8.14951570,2.09685150;
1, 113.923564,30.0220424;
2, 35.1266431,172.875764;
2, 8.14495790,67.7609841;
2, 1.71871380,29.8970913;
5; ! d-f potential
0, 49.4518384,7.04149350;
1, 38.9480918,33.3391744;
2, 20.0161598,249.289308;
2, 5.06149040,89.3576166;
2, 1.06729630,11.6206324;
*
Spectral
End of Spectral
*
Xe1 0.0000000 0.0000000 -4.1762944 Bohr
Xe2 0.0000000 0.0000000 4.1762944 Bohr
End of Basis
*
Basis set
*
Be...... / inline
* 3322 midbond set
0.0 3
* S-type functions
3 3
0.90000000
0.30000000
0.10000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* P-type functions
3 3
0.90000000
0.30000000
0.10000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
* D-type functions
2 2
0.60000000
0.20000000
1.00000000 0.00000000
0.00000000 1.00000000
* F-type functions
2 2
0.60000000
0.20000000
1.00000000 0.00000000
0.00000000 1.00000000
*
Spectral
End of Spectral
*
Be 0.0000000 0.0000000 0.0000000 Bohr
End of Basis
*
End of input
*
&SCF &END
Title
Xe2 molecule
End of input
&MBPT2 &END
Title
Xe2 molecule
Frozen
0
End of input
output file Xe2_1.log :
--- Start Module: auto at Fri Nov 17 07:55:51 2006
License is not going to expire.
Everything is fine. Going to run MOLCAS!
^^^^^ M O L C A S
^^^^^^^ version 6.5 patchlevel 968
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Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University Sweden, 2005.
For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.
*** Warning! the command out of scope: ! f potential
*** Warning! the command out of scope: ! s-f potential
*** Warning! the command out of scope: ! p-f potential
*** Warning! the command out of scope: ! d-f potential
************ L I N K I N F O R M A T I O N *************
Making symbolic link SEWARINP /storage/garold/molcas60_calcs/Xe2_basis_lanl2dz_pp_3322_mp2/scratch/Xe2_1.Seward.Input
Making symbolic link RUNFILE /storage/garold/molcas60_calcs/Xe2_basis_lanl2dz_pp_3322_mp2/scratch/Xe2_1.RunFile
Making symbolic link AMFI_INP /storage/garold/molcas60_calcs/Xe2_basis_lanl2dz_pp_3322_mp2/scratch/purge.AMFI_INP
--- Start Module: seward at Fri Nov 17 07:55:51 2006
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 256 MB of memory
at 07:55:51 Fri Nov 17 2006
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
ERROR IN GET_F: TRYING TO READ 4 VALUES
Spectral
>>>>> Input file for module SEWARD <<<<<
6
! f potential
0, 442.513831,-.07760990
1, 106.000553,-32.433295
2, 32.6123743,-151.08534
2, 9.47396670,-46.497763
2, 3.11471950,-17.808099
2,0.919447200,-1.6481163
5
! s-f potential
0, 148.740072,2.91703080
1, 74.7687436,52.0620644
2, 34.1548413,293.286567
2, 9.68996750,122.861037
2, 2.10659470,41.6867277
5
! p-f potential
0, 8.14951570,2.09685150
1, 113.923564,30.0220424
2, 35.1266431,172.875764
2, 8.14495790,67.7609841
2, 1.71871380,29.8970913
5
! d-f potential
0, 49.4518384,7.04149350
1, 38.9480918,33.3391744
2, 20.0161598,249.289308
2, 5.06149040,89.3576166
2, 1.06729630,11.6206324
****** Error *******
Spectral
History of remarks
------------------
Calling history
---------------
last entry: INPUT
INPUT called by SEWARD
root: SEWARD
real 0.05
user 0.01
sys 0.01
--- Stop Module: seward at Fri Nov 17 07:55:51 2006 /rc= 20 ---
--- Stop Module: seward at Fri Nov 17 07:55:51 2006 /rc= 20 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Fri Nov 17 07:55:51 2006 /rc=20 ---
--- Stop Module: auto at Fri Nov 17 07:55:51 2006 /rc=20 ---