[molpro-user] Cannot use ECP2 in Molpro2009

[Toshimasa ISHIDA]

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

 

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