[molpro-user] df-hf optimization fails

[Manhui Wang]

Attila,
     I couldn't see the error with Molpro 2009.1 (patch level 34). Could
you please update your molpro to Molpro2009.1 with the latest patches?

Best wishes,
Manhui

Attila Bende wrote:
> Dear Molpro users,
> 
> I would appreciate if somebody could explain me, what I'm doing wrong
> when I want to perform geometry optimization with DF-HF
> (density-fitting Hartree-Fock).
> Here is my input:
> _______________________
> ***,Input file generated by gabedit;
> Memory,300,m;
> 
> SYMMETRY,NOSYM
> ORIENT,NOORIENT
> ANGSTROM
> geometry={
>  C         -2.0708090789       -0.2808046733        0.4823965078
>  Cl        -1.3820788808        1.3188443615        0.1543886761
>  Cl        -1.8221444839       -1.4017958184       -0.8715191334
>  H         -1.5695486207       -0.6904205901        1.3513065899
>  H         -3.1377758438       -0.1682555172        0.6337051239
>  C          1.7942695738       -0.3984283534       -0.1259577616
>  Cl         2.5469674883        1.1913640272        0.0732761244
>  Cl         1.3244537927       -1.1157162422        1.4302480210
>  H          0.8982040541       -0.2804735195       -0.7236436200
>  H          2.5143739992       -1.0605586747       -0.5919965281
> }
> basis=avtz
> df-hf,df_basis=vtz
> optg
> ________________________________________________-
> 
> And this is the output message:
> 
> ###########################################################################
>  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner
> 
> 
>  *** Long output written to logfile
> /scratch/abende/Molecules/Almasy/CH2X2/CH2Cl2/molpro.log ***
> 
> 
>  Geometry optimization using default procedure for command DF-HF-SCF
> 
>  Geometry written to block  1 of record 700
> 
>  GLOBAL ERROR fehler on processor   3
> 
>  GLOBAL ERROR fehler on processor   2
> 
>  GLOBAL ERROR fehler on processor   1
>  ntask_group=0 in nextask. initask must be called!
> 
>  GLOBAL ERROR fehler on processor   0
> 3:3:fehler:: 1
> 2:2:fehler:: 1
>   2: ARMCI aborting 1 (0x1).
>   3: ARMCI aborting 1 (0x1).
> 1:1:fehler:: 1
>   1: ARMCI aborting 1 (0x1).
> 0:0:fehler:: 1
>   0: ARMCI aborting 1 (0x1).
> ##########################################################################
> 
> Thanks
> Attila
> 

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637