Examples

Computing positron-binding energies with Lowdin. P2: "Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach" 10.1103/PhysRevA.89.052709

6-311++G(d,p)/11s11p11d even-tempered scheme α i+1 = b × α i , with α0 = 1 × 10 −3 and b = 3.000 for s-, p-, and d-type Gaussian functions HF:562.6 meV KT:643.9 meV MP2:641.1 meV P2:777.3 meV

ZW Gly N 0.92914 0.65159 0.25796 C 0.08973 -0.44202 0.82116 C 0.09416 -0.39610 2.35537 O 0.79215 0.47431 2.87347 O -0.60778 -1.24843 2.89495 !Place the positron here H 1.89448 0.53627 0.52036 H 0.48806 -1.38246 0.47040 H -0.91478 -0.32058 0.44545 H 0.88176 0.67795 -0.74689 H 0.63296 1.54919 0.60567

Generate density contour value of 0.0001

Computing proton-binding energies with Lowdin.

Generating Hartree-Fock and Configuration-Interaction density plots and cubes

Positron-electron configuration interaction example: From the paper "Binding Matter with Antimatter: The Covalent Positron Bond" 10.1002/anie.201800914 Reproduce these CISD/aug-cc-pVDZ numbers to compute the binding energy H-: -0.524029 a.u. PsH-: -0.734559 a.u. e+[H2-]: -1.279680 a.u. R=3.2 Å BE: 55.38 kJ/mol