[molpro-user] Molpro 2008.1: GLOBAL ERROR fehler on processor 0

[Huang, Wei]

Hi,

I tried a calculation, got the error information:


 Eigenvalues of metric

         1 0.469E-09 0.118E-07 0.190E-07 0.343E-07 0.460E-07 0.499E-07
0.509E-07 0.561E-07

 ERROR: BASIS LINEARLY DEPENDENT OR WRONG S

 The current threshold for the smallest tolerated eigenvalue of S is
1.0D-08

 This threshold can be changed with  GTHRESH,THROVL=value, but values
smaller than 1.d-8
 are normally not recommended and can cause numerical problems.

 GLOBAL ERROR fehler on processor   0   



When I set "GTHRESH,THROVL=1.d-10", the error message disapear, but
another error arised:


 WARNING: ORBITALS825.1 120.1 NOT ORTHONORMAL: -0.1758D-07
 WARNING: ORBITALS840.1 120.1 NOT ORTHONORMAL: -0.1024D-07
 WARNING: ORBITALS862.1 120.1 NOT ORTHONORMAL: -0.1015D-07

 REORTHONORMALIZATION NOT SUCCESSFUL

 The current threshold for the largest tolerated overlap of different
orbitals is   1.0D-08

 This threshold can be changed with  GTHRESH,THRORTH=value, but values
larger than 1.d-8
 are normally not recommended and can cause numerical problems.

 GLOBAL ERROR fehler on processor   0   

Looks like I need set "THRORTH" to a large value? But this "can cause
numerical problems"?

Thanks,

Wei

Here is the input file:

! $Revision: 2008.1 $ 
***,B19-
memory, 190, m;

geomtyp=xyz
geometry={
19
8_4_opt_b3lyp-	-472.00270280
B 1.39776481     2.75197223     0.00659344
B 0.77460976    -2.89988577    -0.00436179
B -0.06929959     2.92628886     0.00792365
B 2.08803973    -2.21376668    -0.01468839
B 1.38402420    -0.69822609    -0.00423287
B -1.49441836     2.69636204    -0.00395017
B -3.09911729     0.26333452    -0.00251218
B 1.08227658     1.13017229     0.00671518
B 2.49859607     1.85648354     0.00179909
B -0.19603304    -1.52362977     0.01123677
B -0.65295865    -3.02063661     0.00498048
B 0.00194582    -0.00179958     0.01549932
B -2.90170460    -1.13872014    -0.00420725
B 2.91710970    -1.05290724    -0.01243105
B 2.74249443     0.40590531    -0.00424260
B -1.55021483    -0.26158200    -0.00420683
B -0.70541157     1.34818245     0.01187989
B -1.81484571    -2.12930054    -0.00808459
B -2.40285746     1.56175318    -0.00371010
}

!default -6
!gthresh,energy=1.d-10
GTHRESH,THROVL=1.d-10
!GTHRESH,THRORTH=1.d-7

!Anion
set,charge=-1

basis=avtz

{df-hf;
 wf,spin=0}

!explicit,gem_beta=1.0,core_singles=1
!local=4,domsel=0.985,chgmax=0.01
!locali
!explicit,thrcabs=1e-11,thrcabs_rel=1e-11,ortho_cabs=1


{df-lmp2-f12,ansatz='3C',pairs=all,core_singles=1}

e_df_lmp2_f12=energy

punch,B19-_8_4.pun;
PUT,XYZ,B19-_8_4.xyz 

show,e_df_lmp2_f12