Table 1.

Overview over the capabilities of the SHARC2.0 interfaces. For each method and program, the table shows which multiplicities (S ²), which quantities, and whether QM/MM partition are available

Method	Program	S 2	SOC	TDMa	Grad.	NAC	OVLb	ION	Theo.c	QM/MM
SA‐CASSCF	MOLPRO	Any	✓	✓	✓	✓	✓	✓
	MOLCAS	Any	✓	✓	✓		✓	✓		✓
	COLUMBUS	Any	✓e	✓	✓	✓e	✓	✓
MS‐CASPT2	MOLCAS	Any	✓	✓	✓d		✓	✓
MR‐CISD	COLUMBUS	Any	✓e	✓	✓	✓e	✓	✓
TD‐DFT	ADF	Any	✓f	✓g	✓		✓	✓	✓	✓
	GAUSSIAN	Any		✓g	✓		✓	✓	✓
ADC(2)	TURBOMOLE	S, T	✓f	✓	✓		✓		✓
CC2	TURBOMOLE	S, T		✓g	✓		✓		✓
Analytical	—	Any	✓	✓	✓		✓
LVC	—	Any	✓	✓	✓	✓	✓

^aTDM: transition dipole moments.

^bOVL: wave function overlaps.

^cTheo.: TheoDORE.

^dNumerical gradients.

^eEither NAC or SOC, but not both at the same time.

^fSOCs only between singlets and triplets.

^gTDMs only between S ₀ and excited singlets.