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Partial charges: read every scheme ORCA, Gaussian and NWChem provide, and show them like Mulliken #272
Description
Requested for research use (partial charges). Today ECCE reads Mulliken (NWChem, ORCA, Gaussian, MOPAC, ECCE-QM), ESP fits (NWChem esp, Gaussian MK/CHELPG) and ORCA CHELPG when requested. Everything else the codes provide is ignored.
Not read yet
| Scheme | ORCA | Gaussian 16 | NWChem |
|---|---|---|---|
| Löwdin | printed by default | — | printed on request |
| Mayer (atomic charge, bond orders) | printed by default | "Do Mayer BO" offered, output not read | — |
| Hirshfeld | ! Hirshfeld |
Pop=Hirshfeld |
— |
| CM5 | — | with Pop=Hirshfeld |
— |
| MBIS | ! MBIS (ORCA 5+) |
— | — |
| NPA (NBO) | with NBO | Pop=NBO6 already offered, NPA not read |
via NBO's file |
| APT | — | printed with Freq |
— |
Order (cheapest first):
- Read what is printed already: ORCA Löwdin and Mayer, Gaussian NPA (already requestable) and APT.
- Offer and read Hirshfeld (ORCA, Gaussian), CM5 (Gaussian), MBIS (ORCA) in the Calculation Editor.
- NWChem Löwdin; NBO for ORCA and NWChem if the NBO program is available.
Display: the general PartialCharges panel (table, colour scale, atoms coloured by charge; used for ESPCHARGE) can show each new property by declaring it in data/client/config/PropertyPanelDescriptor.xml (group Charges, class PartialCharges), as long as the parse scripts store the same per-atom table. On top of that:
- one "Atomic charges" entry with a scheme choice, instead of one menu entry per scheme;
- a comparison table (atoms × schemes), optionally a plot of charge per atom for each scheme;
- the same, optionally fixed, colour scale across schemes so colours are comparable.
Verification: each scheme checked against a real output of that code (water, a small ion pair, a transition-metal complex), with sums matching the total charge, as in the teaching set.
Activity
Partial charges: read Loewdin, Hirshfeld, MBIS, CM5, NPA, APT and ESP…
Parser tests: ORCA NPA charges from a real NBO 7 run (#272)
ohlincha commentedon Oct 11, 2026
d0e1888, 8bcfba9: ORCA Loewdin, Hirshfeld, MBIS, CHELPG, NPA (! NBO) and Gaussian 16 APT, ESP fit, Hirshfeld, CM5, NPA are read, each a property under Charges, shown with the Mulliken panel. NWChem's ecce_print trace carries only Mulliken charges. Values match the outputs and sum to the total charge. Open: ORCA CHELPG appears twice (old Partial Charges and new ESP-Fitted Charges); Gaussian prints the Hirshfeld/CM5 table only with Pop=Hirshfeld or Pop=CM5 on its own.
Charges: ORCA CHELPG listed once, ESP surface reads ESPFIT, G16 Hirsh…
ohlincha commentedon Oct 11, 2026
91ea799: ORCA CHELPG appears once, as ESP-Fitted Charges (orca.espcharge wrote both ESPCHARGE and ESPFIT); ORCA and G16 ESP surfaces now use the fitted charges instead of Mulliken. G16 Hirshfeld/CM5: g16 prints the table when exactly one of Hirshfeld or CM5 is named, beside any other Pop keywords (Pop=(Full,CM5,MK) prints it); naming both, e.g. Pop=(Full,Hirshfeld,CM5), prints nothing. The parser already reads the table wherever it appears; a real g16 output with Pop=(Full,CM5,MK) is now a parser test. ECCE's dialog does not request either keyword yet.
ohlincha commentedon Oct 12, 2026
Gaussian AIM (Bader) charges are not read (checked 2026-10-12 on Linux). G16 C.01, CO,
rPBE1PBE/6-31G* … AIM=(CP) Pop=(NBO6,savenbos,full)(Theory Details: "Do AIM CP" and NBO ticked). The Viewer's Partial Charges show Mulliken and NPA only. The output has the AIM charges in(attractor n = atom n here; the attractor table "I. ATTRACTORS" gives the nucleus each attractor belongs to, which should be used for the mapping). To do: read this table into an AIM charge set shown with the others.
Also missing on the input side: Gaussian's Theory Details can request only NBO (and AIM); Hirshfeld/CM5 (
Pop=Hirshfeld), CHelpG (Pop=CHelpG) and Merz–Kollman (Pop=MK) cannot be asked for, though the parser reads them. Proposed: tick boxes for these, combined into onePop=(…)keyword with NBO.Gaussian 16: request Hirshfeld/CM5, Merz-Kollman and CHelpG charges (#…
Gaussian 16: read AIM (Bader) charges (#272)
ECCE-QM: Loewdin, CHELPG and Merz-Kollman charges (#272)
ORCA: request Hirshfeld, MBIS and NBO charges in Runtype Details (#272)
MOPAC: ESP-fitted charges (ESP keyword, ESPFIT parse, Details tick bo…
NWChem: ESP-fitted charges tick box (task esp after SCF/DFT, ESPCHARG…
NWChem ESP charges: publish nothing from a .q file cut short
ohlincha commentedon Oct 12, 2026
In 9.0.0: charges can be requested and are read for ORCA (CHELPG, Hirshfeld, MBIS, NBO), Gaussian 16 (Hirshfeld/CM5, MK or CHelpG, NBO 6/7, AIM), ECCE-QM (Löwdin, CHELPG, Merz–Kollman; compared with ORCA and Gaussian), NWChem and MOPAC (ESP-fitted). Left: Hirshfeld and CM5 for ECCE-QM.