MRCC_METHODΒΆ
If more than one root is requested and calc=1, LR-CC (EOM-CC) calculation is performed automatically for the excited states. This overrides all automatic determination of method and will only work with energy(). This becomes CC/CI (option #5) in fort.56 .. table:: MRCC methods +——-+————–+————————————————————-+ + Value + Method + Description + +=======+==============+=============================================================+ + 1 + CC + + +——-+————–+————————————————————-+ + 2 + CC(n-1)[n] + + +——-+————–+————————————————————-+ + 3 + CC(n-1)(n) + (CC(n-1)[n] energy is also calculated) + +——-+————–+————————————————————-+ + 4 + CC(n-1)(n)_L + (CC(n-1)[n] and CC(n-1)(n) energies are also calculated) + +——-+————–+————————————————————-+ + 5 + CC(n)-1a + + +——-+————–+————————————————————-+ + 6 + CC(n)-1b + + +——-+————–+————————————————————-+ + 7 + CCn + + +——-+————–+————————————————————-+ + 8 + CC(n)-3 + + +——-+————–+————————————————————-+
- Type: integer
- Default: 1