Standard QUILD examples (from 2010.02 release)
Save a file as *.run and run from within Unix shell
- addremove_freq
- addremove_geopt
- Water frequencies
- Water geopt
- Analytical freqs
- Water with different basis sets
- Constraints
- cosmo_frq
- cosmo_frq2
- multilevel1
- multilevel2
- multilevel3
- multilevel4
- multilevel5
- multilevel6
- multilevel7
- multilevel8
- multilevel9
- multilevel10
- Numerical gradients: excited states
- numfreq
- numfreq2
- numfreq3
- Num. grads: DFT
- Num. grads: QM/MM
- Num. grads: QM/QM
- Num. grads: exc. states
- QUILD with Orca
- Quild/Orca QM/MM freqs
- Quild/Orca QM/MM geopt
- QM/MM freqs (analyt-DFT) water dimer
- QM/MM freqs (numer-DFT) water dimer
- QM/MM geopt water dimer
- Numerical gradients METAGGA (B3LYP)
- QM/MM geopt
- TransitionState search for Sn2 reaction of F- + CH3Cl
- Spin-contamination correction frequencies
- Spin-contamination correction geopt
- Symmetry rotation