[molpro-user] explicit input / basis and ECP

[Alexander Mitrushchenkov]

Hi,

It seems that your input uses atomic units for coordinates, while geomtyp=xyz 
assumes angstroms. You could either translate to angstroms, or use z-matrix 
input with cartesian xyz (section 16.3.1 in manual). Let us know if this 
helps.

Sasha

On Monday 23 April 2007 16:54, you wrote:
> 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

-- 
Dr. Alexander Mitrushchenkov

Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de