[molpro-user] Question about density matrices and Slater-type functions

[Tatiana Korona]

Dear Mark,

In you input you 1) forgot to run Hartree-Fock before CCSD; 2) used the 
Partridge basis set which is not available for beryllium. I attach the 
corrected version with a test vdz basis set (betry.inp).

CCSD properties are implemented for closed shell only, so you cannot have 
Be+.

However, for your small systems the best solution is just to use FCI. I 
have checked that one can obtain the FCI density matrix for Be+ (3 
electrons active). The test input is attached (betry2.inp).

I don't know how to use Slaters. Maybe someone else will answer this 
question??

Best wishes,

Tatiana


Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)
-------------- next part --------------
***,Be
memory,10,m

basis=vdz

geomtyp=xyz
geometry={
1

Be 0 0 0
}

set, charge=0

denrecord=3333.2

hf
{ccsd;
core,0;
dm,denrecord
expec, relax, dm}

{matrop
load,d,den,denrecord
print,d
}


-------------- next part --------------
***,Be
memory,10,m

basis=vdz

geomtyp=xyz
geometry={
1

Be 0 0 0
}

set, charge=+1

denrecord=3333.2

hf
{fci;
core,0;
dm,denrecord
}

{matrop
load,d,den,denrecord
print,d
}