[molpro-user] explicit input / basis and ECP

[Martin Korth]

I would like to translate non-standard Turbomole basis and ECP specifications 
into Molpro input. I tried to make use of the Molpro user manual instructions 
and arrived at the following (which does not seem to be correct, as Turbomole 
and Molpro give out different HF energies). Can anyone give me a hint what's 
wrong?

Kind regards,
Martin

************
TM coords:
************
   0.00000000000000      0.00000000000000      1.13214409351349      c
   0.00000000000000      0.00000000000000     -1.13214409351349      c
   0.00000000000000      0.00000000000000      3.14128232002258      h
   0.00000000000000      0.00000000000000     -3.14128232002258      h

*************************
TM basis for hydrogen:
*************************
   3  s
  33.870000000      0.60680000000E-02
  5.0950000000      0.45308000000E-01
  1.1590000000      0.20282200000
   1  s
 0.32580000000       1.0000000000
   1  s
 0.10270000000       1.0000000000
   1  p
  1.4070000000       1.0000000000
   1  p
 0.38800000000       1.0000000000
   1  d
  1.0570000000       1.0000000000

**********************
TM basis for carbon:
**********************
   3  s
  7.3316296769      0.29535526527E-01
  3.4857702155     -0.25029330287
 0.22359737793      0.89553136779
   1  s
 0.56570999183       1.0000000000
   1  s
 0.90983266349E-01   1.0000000000
   3  p
  6.8766151207      0.35192545874E-01
  2.2628973181      0.12911937061
 0.81022542038      0.29693274676
   1  p
 0.29604818517       1.0000000000
   1  p
 0.10342045569       1.0000000000
   1  d
  1.0970000000       1.0000000000
   1  d
 0.31800000000       1.0000000000
   1  f
 0.76100000000       1.0000000000

*********************
TM ECP for carbon:
*********************
  ncore =     2           lmax =     1
#        coefficient   r^n          exponent
p
           4.0000000    1           5.9934390
          23.9737550    3           5.9934390
         -21.7569350    2           5.8442320
s-p
          29.2956550    2           5.7204890
          -2.0625530    4           4.8029410

********************
Molpro input (???):
********************
geomtyp=xyz
geometry={
4
title missing
c,0.00000000000000,0.00000000000000,1.13214409351349
c,0.00000000000000,0.00000000000000,-1.13214409351349
h,0.00000000000000,0.00000000000000,3.14128232002258
h,0.00000000000000,0.00000000000000,-3.14128232002258
}
basis={
3;
1,5.9934390,4.0000000;3,5.9934390,23.9737550;2,5.8442320,-21.7569350;
2;
2,5.7204890,29.2956550;4,4.8029410,-2.0625530;

s,h,33.870000000,5.0950000000,1.1590000000;
c,1.3,0.60680000000E-02,0.45308000000E-01,0.20282200000;
s,h,0.32580000000;
s,h,0.10270000000;
p,h,1.4070000000;
p,h,0.38800000000;
d,h,1.0570000000;

s,c,7.3316296769,3.4857702155,0.22359737793;
c,1.3,0.29535526527E-01,-0.25029330287,0.89553136779;
s,c,0.56570999183;
s,c,0.90983266349E-01;
p,c,6.8766151207,2.2628973181,0.81022542038;
c,1.3,0.35192545874E-01,0.12911937061,0.29693274676;
p,c,0.29604818517;
p,c,0.10342045569;
d,c,1.0970000000;
d,c,0.31800000000;
f,c,0.76100000000;
}
hf