GitHub - zhangfq-chemistry/HuckelMO

Hückel molecular orbital Viewer,支持

平面分子构建
HMO行列式/因式分解
HMO轨道构建及显示(球形C60)
扩展HMO(EHMO)计算及轨道显示,包含过渡金属(可以处理金属-金属多重键)

S-orbital of C60

P-orbital of C60

D-orbotal of C60

Re-Re/Sigma-orbital

Re-Re/Pi-orbital

Re-Re/Delta-orbital

Name		Name	Last commit message	Last commit date
Latest commit History 10 Commits
.qtc_clangd		.qtc_clangd
UI		UI
color_widgets		color_widgets
color_widgets_resources		color_widgets_resources
examples		examples
fragments		fragments
images		images
libmsym		libmsym
math		math
polyfactor		polyfactor
template		template
tiger		tiger
tmp		tmp
vtkBestFitPlane		vtkBestFitPlane
vtkbool		vtkbool
xtb		xtb
.InteractorA.cpp.swp		.InteractorA.cpp.swp
.codex		.codex
.crystal_spacegroup.txt.swp		.crystal_spacegroup.txt.swp
.qmake.stash		.qmake.stash
.xtboptok		.xtboptok
ActorInteractorStyle.cpp.autosave		ActorInteractorStyle.cpp.autosave
ActorInteractorStyle.h.autosave		ActorInteractorStyle.h.autosave
AreaPicker.cpp		AreaPicker.cpp
AreaPicker.h		AreaPicker.h
EHMO.cpp		EHMO.cpp
EHMO.h		EHMO.h
HMO.cpp		HMO.cpp
HMO.h		HMO.h
Install.txt		Install.txt
InteractorArea.cpp		InteractorArea.cpp
InteractorArea.h		InteractorArea.h
InteractorTView3d.cpp		InteractorTView3d.cpp
InteractorTView3d.h		InteractorTView3d.h
InteractorView3d.cpp		InteractorView3d.cpp
InteractorView3d.h		InteractorView3d.h
Makefile		Makefile
Mol.cpp		Mol.cpp
Mol.h		Mol.h
README.md		README.md
View3D.cpp		View3D.cpp
View3D.h		View3D.h
aboutDialog.cpp		aboutDialog.cpp
aboutDialog.h		aboutDialog.h
angle.ui		angle.ui
angleProperty.cpp		angleProperty.cpp
angleProperty.h		angleProperty.h
application.qrc		application.qrc
atomProperty.cpp		atomProperty.cpp
atomProperty.h		atomProperty.h
atomTemplate.cpp		atomTemplate.cpp
atomTemplate.h		atomTemplate.h
bondProperty.cpp		bondProperty.cpp
bondProperty.h		bondProperty.h
charges		charges
clpoly.pri		clpoly.pri
codeEditor.cpp		codeEditor.cpp
codeEditor.h		codeEditor.h
color_widgets.qrc		color_widgets.qrc
eigenMath.cpp		eigenMath.cpp
eigenMath.h		eigenMath.h
eigenMathApi.h		eigenMathApi.h
functionals.cpp		functionals.cpp
functionals.h		functionals.h
hmo.qrc		hmo.qrc
huckel.cpp		huckel.cpp
huckelTextForm.cpp		huckelTextForm.cpp
huckelTextForm.h		huckelTextForm.h
main.cpp		main.cpp
mainwindow.cpp		mainwindow.cpp
mainwindow.h		mainwindow.h
mouseEventInteractorStyle.cpp		mouseEventInteractorStyle.cpp
mouseEventInteractorStyle.h		mouseEventInteractorStyle.h
orbitalProperty.cpp		orbitalProperty.cpp
orbitalProperty.h		orbitalProperty.h
periodicTable.cpp		periodicTable.cpp
periodicTable.h		periodicTable.h
qrc_application.cpp		qrc_application.cpp
rTemplate.cpp		rTemplate.cpp
rTemplate.h		rTemplate.h
ring.ui		ring.ui
ringProperty.cpp		ringProperty.cpp
ringProperty.h		ringProperty.h
ringTemplate.cpp		ringTemplate.cpp
ringTemplate.h		ringTemplate.h
ringperceiver.h		ringperceiver.h
src.pro		src.pro
templateMol.cpp		templateMol.cpp
templateMol.h		templateMol.h
templateView3d.cpp		templateView3d.cpp
templateView3d.h		templateView3d.h
textEditor.cpp		textEditor.cpp
textEditor.h		textEditor.h
torsion.ui		torsion.ui
torsionProperty.cpp		torsionProperty.cpp
torsionProperty.h		torsionProperty.h
ui_ColorProperty.h		ui_ColorProperty.h
ui_MetalTemplate.h		ui_MetalTemplate.h
ui_rTemplate.h		ui_rTemplate.h
ui_showTextForm.h		ui_showTextForm.h

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