## Single Point SCF Calculation

*Water* - Restricted B3LYP with the cc-pVTZ basis using 4 OpenMP threads and 256MB of memory.

```
[Molecule]
charge = 0
mult = 1
geom:
O 0. -0.0757918436 0.
H 0.866811829 0.6014357793 0.
H -0.866811829 0.6014357793 0.
[QM]
reference = Real RB3LYP
job = SCF
[BASIS]
basis = cc-pVTZ
[MISC]
nsmp = 4
mem = 256MB
```

## Real-time Time-dependent (RT-TDHF/TDDFT) Calculation

*Triplet O _{2}* - Unrestricted Hartree-Fock with the 6-31g(d) basis. Total time propagation time is 1.0 a.u. with a 0.05 a.u. time step for integration. An Electric field delta kick with a 0.001 a.u strength is applied on the

`y`

cartesian axis at time 0.```
[Molecule]
charge = 0
mult = 3
geom:
O 0. 0. 0.608586
O 0. 0. -0.608586
[QM]
reference = Real UHF
job = RT
[BASIS]
basis = 6-31G(D)
[RT]
TMAX = 1.
DELTAT = 0.05
FIELD:
StepField(0.,0.0001) Electric 0. 0.001 0.
```

## Linear Response (LR-TDHF/TDDFT) Calculation

*Water* - Restricted LSDA with a cc-pVDZ basis. Linear response TDDFT iteratively solves for the first 10 excited eigenroots.

```
[Molecule]
charge = 0
mult = 1
geom:
O 0. -0.0757918436 0.
H 0.866811829 0.6014357793 0.
H -0.866811829 0.6014357793 0.
[QM]
reference = RLSDA
job = RESP
[RESPONSE]
TYPE = RESIDUE
DOFULL = FALSE
FULLMAT = FALSE
NROOTS = 10
[BASIS]
basis = cc-pVDZ
```

## Relativistic SCF using the eXact 2-Component Method (X2C)

*Methanol* - X2C Hartree Fock (Complex) with a minimal STO-3G basis. Relativistic effects are included variatonally in the 1-electron Hamiltonian.

```
[Molecule]
charge = 0
mult = 1
geom:
C 0. 0.13857 0.35557
O 0. 0.18794 -1.07447
H 0.88288 -0.38312 0.69784
H -0.88288 -0.38312 0.69784
H 0. 1.14504 0.75021
H 0. -0.70530 -1.42699
[QM]
reference = X2CHF
job = SCF
[BASIS]
basis = sto-3g
```

## SCF in a Uniform Static Magnetic Field

*Stretched H _{2}* - Generalized Hartree-Fock (Complex) using GIAO integrals from a minimal STO-3G basis. A random guess was used for the SCF, and a large uniform magnetic field (0.1 a.u.) was applied in the

`-z`

direction. Additionally, integrals are built in-core and not directly.```
[Molecule]
charge = 0
mult = 1
geom:
H 0.0 0.0 0.0
H 0.0 2.0 0.0
[QM]
reference = Complex GHF
job = SCF
[SCF]
guess = random
field = Magnetic 0.0 0.0 -0.1
[BASIS]
basis = sto-3g
basistype = giao
[INTS]
alg = incore
```