[molpro-user] Estimation of the DKH-SR correction for cesium atom

[flouis]

Dear all,

I am trying to estimate the DKH-SR correction for a series of 
Cs-containing species such as for example CsOH. I used the cc-pVTZ-DK 
basis sets for H and O atoms while I used the ECP and basis sets 
ECP46MDF from Stuttgart's group for the Cesium atom. The calculation 
stops with the following message "ECP option not compatible with 
Douglas-Kroll! To override use the EXPERT keyword". I would be grateful 
if someone has any hint or advice how to solve this issue. Below the 
output file I used with Molpro 2010.1

Sincerely,

Florent Louis

***,CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ

basis={

ECP,Cs,ECP46MDF

Cs=ECP46MDF

O=VTZ-DK;

H=VTZ-DK;

}

gthresh,energy=1.d-8

spin=0

geomtyp=xyz

symmetry,nosym

angstrom

geometry={

3

CsOH

Cs0.00000000000.00000000000.0142654979

O0.00000000000.00000000002.3874237466

H0.00000000000.00000000003.3483107554

}

set,DKROLL=1

hf;accu,14

{uccsd(t)

core,1}

put,molden,csoh_core1.molden;

punch,csoh_core1.pun

---

Variables initialized (660), CPU time= 0.01 sec

Commandsinitialized (462), CPU time= 0.00 sec, 486 directives.

Default parameters read. Elapsed time=18.24 sec

Checking input...

Passed

1

***PROGRAM SYSTEM MOLPRO***

Copyright, University College Cardiff Consultants Limited, 2008

Version 2010.1 linked 15 Sep 2011 12:01:52

**********************************************************************************************************************************

LABEL *CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ

SETTING BASIS=USERDEF,CS=ECP46MDF,O=VTZ-DK,H=VTZ-DK

THRESHOLDS:

ZERO=1.00D-12ONEINT=1.00D-12TWOINT=1.00D-11PREFAC=1.00D-14LOCALI=1.00D-09EORDER=1.00D-04

ENERGY=1.00D-08ETEST=0.00D+00EDENS=0.00D+00THRDEDEF=1.00D-06GRADIENT=1.00D-02STEP=1.00D-03

ORBITAL =1.00D-05CIVEC=1.00D-05COEFF=1.00D-04PRINTCI =5.00D-02PUNCHCI 
=9.90D+01OPTGRAD =3.00D-04

OPTENERG=1.00D-06OPTSTEP =3.00D-04THRGRAD 
=1.00D-10COMPRESS=1.00D-11VARMIN=1.00D-07VARMAX=1.00D-03

THRDOUB 
=0.00D+00THRDIV=1.00D-05THRRED=1.00D-07THRPSP=1.00D+00THRDC=1.00D-10THRCS=1.00D-10

THRNRM =1.00D-08THREQ=0.00D+00THRDE=1.00D+00THRREF=1.00D-05SPARFAC 
=1.00D+00THRDLP=1.00D-07

THRDIA=1.00D-10THRDLS=1.00D-07THRGPS=0.00D+00THRKEX=0.00D+00THRDIS=2.00D-01THRVAR=1.00D-10

THRLOC=1.00D-06THRGAP=1.00D-06THRLOCT = -1.00D+00THRGAPT = 
-1.00D+00THRORB=1.00D-06THRMLTP =0.00D+00

THRCPQCI=1.00D-10KEXTA=0.00D+00THRCOARS=0.00D+00SYMTOL=1.00D-06GRADTOL 
=1.00D-06THROVL=1.00D-08

THRORTH =1.00D-08GRID=1.00D-06GRIDMAX =1.00D-03DTMAX=0.00D+00

SETTING SPIN=0.00000000

SETTING GEOMTYP=XYZ

ZSYMEL=NOSYM

ZUNIT=ANG

SETTING DKROLL=1.00000000

Recomputing integrals since basis changed

Using spherical harmonics

Library entry CsECP ECP46MDFselected for group1

Library entry CSS ECP46MDFselected for orbital group1

Library entry CSP ECP46MDFselected for orbital group1

Library entry CSD ECP46MDFselected for orbital group1

Library entry CSF ECP46MDFselected for orbital group1

Library entry CSG ECP46MDFselected for orbital group1

Library entry OS cc-pVTZ-DKselected for orbital group2

Library entry OP cc-pVTZ-DKselected for orbital group2

Library entry OD cc-pVTZ-DKselected for orbital group2

Library entry OF cc-pVTZ-DKselected for orbital group2

Library entry HS cc-pVTZ-DKselected for orbital group3

Library entry HP cc-pVTZ-DKselected for orbital group3

Library entry HD cc-pVTZ-DKselected for orbital group3

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian 
basis sets)Author: Roland Lindh, 1990

Geometry written to block1 of record 700

Point groupC1

ATOMIC COORDINATES

NRATOMCHARGEXYZ

1CS9.000.0000000000.0000000000.026957884

2O8.000.0000000000.0000000004.511577041

3H1.000.0000000000.0000000006.327390331

Bond lengths in Bohr (Angstrom)

1-24.4846191571-36.3004324462-31.815813290

( 2.373158249)( 3.334045258)( 0.960887009)

Bond angles

1-2-3179.999998291-3-20.000001482-1-30.00000000

NUCLEAR CHARGE:18

NUMBER OF PRIMITIVE AOS:199

NUMBER OF SYMMETRY AOS:167

NUMBER OF CONTRACTIONS:140( 140A)

NUMBER OF CORE ORBITALS:5(5A)

NUMBER OF VALENCE ORBITALS:6(6A)

LX: ALY: ALZ: A

NUCLEAR REPULSION ENERGY21.88908769

One-electron integrals computed with SEWARD

2nd-order Douglas-Kroll-Hess method activated. Optimal DKH 
parametrization is used.

###############################################################################

###############################################################################

######

######

###ECP option not compatible with Douglas-Kroll!###

###To override use the EXPERT keyword!###

######

######

###############################################################################

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