Hey all, I'm relatively new to using QE, and I've run into a bit of a problem.
I'm attempting to model the pyramidization of Disilane from planar geometry. Disilane (Si2H4) has the same structure as ethene (H2C=CH2), but where ethene is planar, disilane is bent from the planar. This distortion is due to the fact that in ethene, the CH2 fragments favour the triplet spin state (multiplicity = 3) and the Disilane, the SiH2 fragments favour the singlet spin state (multiplicity = 1). The bonding of two singlet fragments causes a distortion of the SiH2 planes from the plane of the two Si's (one up and one down). So my question is, does anyone have any idea how I can model this phenomena using the 'relax' calculation (if there's a better one, please let me know). Also, I've been able to, on other computational chemistry software, to calculate the total energy of the fragments (:CH2 vs :SiH2), but I'm trying to use QE to do it now (just to have consistency of software). I attempted to run a 'relax' calculation of a bent CH2 fragment (made in ECCE), using &System ? ... ? multiplicity = 1 and &System ? ... ? multiplicity = 3 I can't seem to get the calculation to work properly, as whenever I run pw.x with the multiplicity specified, I only get '2' echoed in terminal. How might I run this calculation? I'd be more than happy to clarify on any part of this! Thank You, David
