[molpro-user] explicit basis, partly ecp and df-method

[Berger Raphael]

Dear Readers,

for quite a while I try to run a calculation using explicite basis set 
and ecp definitions. However the programm continously stopps with most
interesting errors like:

  ? Error
  ? Procedure DF-LMP2 not found
  ? The problem occurs in run_job

My main problem is how to define the df-basis. my last try was:

df-mp2,df_basis={La=vtz-pp;Br=tzvpp;}

giving the above error.

I use  "Linux-2.6.25.5-1.1-default/...(x86_64) 64 bit mpp version" 2008.1.
The complete input is:
***,df-lmp2 LaBr3
memory,400,m
geomtyp=xyz
geometry={angstrom;nosymm,
4

La,      0.0,  0.0,   0.0;
Br,      2.5,  0.0,   0.0;
Br,      0.0,  2.5,   0.0;
Br,      0.0,  0.0,   2.5;
}

basis={
ECP, La, 46, 3 ;
1; !  f-ul potential
2,4.0286000,-36.0100160;
3; !  s-ul potential
2,3.3099000,91.9321770;
2,1.6550000,-3.7887640;
2,4.0286000,36.0100160;
3; !  p-ul potential
2,2.8368000,63.7594860;
2,1.4184000,-0.6479580;
2,4.0286000,36.0100160;
3; !  d-ul potential
2,2.0213000,36.1161730;
2,1.0107000,0.2191140;
2,4.0286000,36.0100160;
! BROMINE       (17s,13p,8d,1f) -> [6s,5p,4d,1f]
s, Br , 565073.2525600, 84701.7231790, 19276.2719000, 5456.4284576, 
1776.9503500, 639.19398276, 248.78823961, 98.678305494, 606.07824568, 
188.45598484, 31.497144506, 13.736008320, 21.203212766, 3.7616420178, 
1.7735933962, 0.45197413664, 0.16613377099
c, 1.8, 0.23660314690E-03, 0.18348332508E-02, 0.95465849860E-02, 
0.38877142153E-01, 0.12718314231, 0.30437662191, 0.44490940497, 
0.24381643058
c, 9.12, -0.26527158709E-01, -0.12484584809, 0.56468683559, 0.55555268564
c, 13.14, -0.24940920493, 0.71213119743
c, 15.15, 1.0000000000
c, 16.16, 1.0000000000
c, 17.17, 1.0000000000
p, Br , 3019.6955723, 715.35481126, 229.98328751, 86.167844615, 
34.667870802, 14.113870307, 57.085653082, 8.8193845840, 3.9340302872, 
1.7998830384, 0.66899410512, 0.27136238231, 0.10083790243
c, 1.6, 0.24971049798E-02, 0.20419267596E-01, 0.96897148309E-01, 
0.28053901252, 0.44606390473, 0.24410073923
c, 7.10, -0.21855950710E-01, 0.32707075320, 0.57855229520, 0.33570987698
c, 11.11, 1.0000000000
c, 12.12, 1.0000000000
c, 13.13, 1.0000000000
d, Br , 168.85370257, 49.977949919, 18.274913338, 7.2455694631, 
2.8562315025, 1.0459621144, 0.56865655, 0.22031490
c, 1.5, 0.89663981988E-02, 0.62062059316E-01, 0.21474732384, 
0.40335336746, 0.42208813080
c, 6.6, 0.17874813267
c, 7.7, 1.00000000
c, 8.8, 1.00000000
f, Br , 0.57083312
c, 1.1, 1.00000000
! LANTHANUM       (7s,7p,5d,2f,1g) -> [6s,4p,3d,2f,1g]
s, La , 5.0873990000, 4.2709780000, 2.1823656045, 0.48966533785, 
0.23301675348, 0.55719523051E-01, 0.22854708808E-01
c, 1.2, -0.44174952534, 0.85812466843
c, 3.3, 1.0000000000
c, 4.4, 1.0000000000
c, 5.5, 1.0000000000
c, 6.6, 1.0000000000
c, 7.7, 1.0000000000
d, La , 1.2675288018, 0.89395340284, 0.33095767339, 0.13461377501, 
0.51441629839E-01
c, 1.3, -0.17569274035, 0.25139922933, 0.44603267053
c, 4.4, 1.0000000000
c, 5.5, 1.0000000000
f, La , 0.3894100, 0.1204300
c, 1.1, 1.0000000
c, 2.2, 1.0000000
g, La , 0.1790700
c, 1.1, 1.0000000
}

gdirect
hf
df-mp2,df_basis={La=vtz-pp;Br=tzvpp;}


Who can help me?

Thank You for reading!

 	Raphael Berger