Codebase list votca-xtp / debian/1.5-1 share / packages / gwbse_egwbse_molecule.xml
debian/1.5-1

Tree @debian/1.5-1 (Download .tar.gz)

gwbse_egwbse_molecule.xml @debian/1.5-1

e70a901
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
<gwbse>
        <dftbasis>ubecppol</dftbasis>
        <gwbasis>gwdefault</gwbasis>
        <ranges></ranges> <!-- default: all levels in RPA, 1:2*HOMO in QP and BSE; other options: factor,explicit -->
        <rpamax></rpamax> <!-- only needed, if ranges is factor or explicit -->
        <qpmin></qpmin> <!-- needed, if ranges is factor or explicit -->
        <qpmax></qpmax> <!-- needed, if ranges is factor or explicit -->
        <bsemin></bsemin> <!-- needed, if ranges is factor or explicit -->
        <bsemax></bsemax> <!-- needed, if ranges is factor or explicit -->
        <shift>0.3</shift> <!-- preshift of DFT energies in Rydberg -->
	<tasks>all</tasks> <!-- default task is perturbative QP only, other options: qpdiag, singlets, triplets, all -->
	<store></store>
    <shift_type>fixed</shift_type>
        <exctotal>100</exctotal>
        <print>10</print>
        <openmp>4</openmp>
</gwbse>