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votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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QM/MM energy (output) #33

Closed baumeier closed 7 years ago

baumeier commented 7 years ago

At least in a non-polarized one-step QMMM calculation, the MM energies are not reasonable:

Example 1: Actually without any segments in MM1/MM2: T00 ... ... Summary - iteration 1: T00 ... ... ... QM Size = 16 atoms T00 ... ... ... E(QM) = -2.639952442e+03 T00 ... ... ... E(GWBSE) = +4.976300666e+00 T00 ... ... ... E(SF) = +0.000000000e+00 T00 ... ... ... E(FM) = +0.000000000e+00 T00 ... ... ... E(MM) = +1.398043276e-76 T00 ... ... ... E(QMMM) = -2.634976141e+03

Example 2: With cutoff1=0 (no segments in polarizable shell), cutoff2=1nm:

Example 3: With cutoff1=0.5nm and cutoff2=1nm but polarization switched off (effectively the same as example 2)

Example 4: As Example 3 but with polarization switched on

I guess some reporting/interface has been changed. But where?

baumeier commented 7 years ago

Found the culprit in ctp::Xinductor

//[-Wunused-but-set-variable] //if (this->_induce) E_state = this->Energy(job); //else E_state = this->EnergyStatic(job);

Not a xtp issue. Closing.