[molpro-user] Cannot use ECP2 in Molpro2009

[Peter Knowles]

Yes, this is confirmed as a bug in the basis-set library that has been logged and that will be fixed. Kirk's suggestion should always be fine, although might not be so reliable in converging to the global energy minimum.

Peter

On 17 May 2011, at 16:21, Kirk Peterson wrote:

> 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
>> 
>>  
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>> Molpro-user at molpro.net
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> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
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