[molpro-user] Cannot use ECP2 in Molpro2009

[Kirk Peterson]

Hi,

it looks like there is a problem with the default basis set in this case to use for the the atomic density guess.  I believe this
will run in the meantime if you add   "start,h0" to the end of your hf options.

regards,

Kirk


On May 16, 2011, at 7:32 PM, Toshimasa ISHIDA wrote:

> Dear all,
>  
> I used Hay-Wadt ECP (ECP2) for Fe in molpro2009. (Patch level was 20).
>  
> The input was following (This is a test calculation):
> ------------------------------------
> memory,100,m
>  
> geomtyp=xyz
> geometry={
>     1
>  
> Fe     0.000000 0.000000 0.00000
> }
>  
> basis={
> spd, Fe, MBS-ECP2;c;
> ecp, Fe, ECP2;
> }
>  
> {hf;
> wf,sym=1,charge=0,spin=4}
> ---
> ------------------------------
>  
> The last several lines in the output says ‘Basis not found’
>  
> -----------------------
> 1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner
>  
>  
> NUMBER OF ELECTRONS:      10+    6-    SPACE SYMMETRY=1    SPIN SYMMETRY=Quintet
> CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
> MAX. NUMBER OF ITERATIONS:       60
> INTERPOLATION TYPE:            DIIS
> INTERPOLATION STEPS:              2 (START)      1 (STEP)
> LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN)
>  
>  
>  
>  
> Basis ECP2  S for FE not found
> ? Error
> ? Basis not found
> ? The problem occurs in get_libbasis
> ------------------------------------
>  
> Then, I used Molpro 2006 for the same input file.
>  
> The output was normal. The last several lines are
> ------------------------------------
>         HF-SCF
>    -122.53491564
> *****************************************************************************************
> *****************************************
> Variable memory released
> tmp = /home/ishida-t/pdir//usr/local/molpro2006_mpi/lib/molpro-Linux-x86_64-i8-2006.1/molp
> rop_2006_1_i8_x86_64_tcgmsg.exe.p
> Creating: host=c2q01, user=ishida-t,
>            file=/usr/local/molpro2006_mpi/lib/molpro-Linux-x86_64-i8-2006.1/molprop_2006_1
> _i8_x86_64_tcgmsg.exe, port=42555
>  
> It seems the ECP2 is not handled well in Molpro2009.1 (Patch level20).
>  
> Could someone please tell me how to evade this problem?
>  
> As for Molpro2010.1,
> I tried to use 2010.1(molpro-serial-2010.1-13.Linux_x86_64.sh.gz), but I downloaded the binary file successfully,
> but could not expand it successfully using ALZip nor IZArc although I was able to expand Molpro2009 file
> (molpro-mpp-2009.1-20.Linux_x86_64.sh.gz) with both of them.
>  
> Thank you very much for your helpful suggestions.
>  
> Best regards,
>  
> Toshimasa Ishida
> ---------------
> Toshimasa ISHIDA 
> ishida at fukui.kyoto-u.ac.jp
> Associate Professor in General Research Division
> Fukui Institute for Fundamental Chemistry, Kyoto Univ.
> 34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan
> Phone, Fax: +81-75-711-7838
> 
>  
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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