[molpro-user] Cannot use ECP2 in Molpro2009

[Toshimasa ISHIDA]

Thank you very much, Peter and Kirk.

I am happy to hear that this bug will be fixed.

I modified hf section to

{hf;
 wf,sym=1,charge=0,spin=4;
 start,h0}

Then, I got the same energy that Molpro2006 gave.

Thank you very much.

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

-----Original Message-----
From: knowlespj at cardiff.ac.uk [mailto:knowlespj at cardiff.ac.uk] 
Sent: Wednesday, May 18, 2011 4:11 AM
To: ishida at fukui.kyoto-u.ac.jp
Cc: MolPro Mailing
Subject: Re: [molpro-user] Cannot use ECP2 in Molpro2009

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-i8-200
6.1/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_200
6_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
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW
http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208
74805