To Do List

[hebrewsnabla]

• [ ] auto load ECP
• [ ] PBC stability
• [ ] TDDFT
  • [ ] spin-flip
  • [ ] doubles
  • [ ] k-point oscillator strength
• [ ] better symmetry breaking
• [ ] native fchk dumping

[hebrewsnabla]

• [ ] orbital composition (984)

[hebrewsnabla]

• [ ] set_frozen for CASSCF and others
  • [x] update doc for MP2 frozen core
  • [ ] add Gaussian's frozen rule

[hebrewsnabla]

• [ ] visualize orbitals with py3Dmol or mayavi

[hebrewsnabla]

• [ ] state average for sereval states of given spin

[hebrewsnabla]

• [ ] density of states

[hebrewsnabla]

• [ ] Disable non-unix compilation in cmake
• [ ] T1 diagnostic for UCCSD

[hebrewsnabla]

• [ ] TS wrapper for geomeTRIC
• [ ] more general engine for pysisyphus