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Calculating the hyperfine coupling constant (section Example scripts for convergence tests)
multiple calculations while increasing the basis set size, as defined in ENCUT, incrementally (e.g., by 100 eV intervals). Convergence should be aimed to...

10 KB (1,500 words) - 09:44, 19 March 2025
Calculating the chemical shieldings (section Example scripts for convergence tests)
multiple calculations while increasing the basis set size, as defined in ENCUT, incrementally (e.g., by 100 eV intervals). Convergence should be aimed to...

9 KB (1,272 words) - 08:06, 31 March 2025
Calculating the magnetic susceptibility (section Example scripts for convergence tests)
multiple calculations while increasing the basis set size, as defined in ENCUT, incrementally (e.g., by 100 eV intervals). Convergence should be aimed to...

6 KB (905 words) - 09:44, 19 March 2025
Calculating the electric field gradient (section Example scripts for convergence tests)
multiple calculations while increasing the basis set size, as defined in ENCUT, incrementally (e.g., by 100 eV intervals). Convergence should be aimed to...

8 KB (1,115 words) - 08:13, 26 March 2025