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debian/1.6.1-1

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<package>
<spin help="multiplicity of qm configuration">1</spin>
<name help="name of dft package">xtp</name>
<charge help="charge of system">0</charge>
<convergence>
    <energy help="DeltaE at which calculation is converged" unit="hartree">1e-7</energy>
    <method help="Main method to use for convergence accelertation DIIS or mixing">DIIS</method>
    <DIIS_start help="DIIS error at which DIIS takes over">0.002</DIIS_start>
    <ADIIS_start help="DIIS error at which ADIIS takes over">0.8</ADIIS_start>
    <DIIS_length help="old hamiltonians to keep in history">20</DIIS_length>
    <levelshift help="levelshift to apply to hamiltonian " unit="hartree">0.0</levelshift>
    <levelshift_end help="DIIS error at levelshifting is disabled">0.2</levelshift_end>
</convergence>
<initial_guess help="Method to use to make initial guess, independent(electrons) or atom(densities)">atom</initial_guess>
<basisset help="basiset to use">ubecppol</basisset>
<ecp help="Pseudo potential to use, Delete if you do not want to use ecps">ecp</ecp>
<auxbasisset help="auxiliary to use, Delete if you do not want to use RI approximation">aux-ubecppol</auxbasisset>  
<integration_grid help="grid quality xcoarse,coarse,medium,fine,xfine">medium</integration_grid>
<xc_functional help="functional name(s) according to LIBXC">XC_HYB_GGA_XC_PBEH</xc_functional>
<max_iterations help="max iterations to use">200</max_iterations>
<read_guess help="try to read guess from orbitals file">0</read_guess>
<cleanup help="files to delete identified by fileending"></cleanup>
</package>