One-electron integrals: *ONEINT

Directives affecting the calculation of one-electron integrals in the calculation of molecular gradients and molecular Hessians appear in the *ONEINT section.

.NCLONE

Calculate only the classical contributions to the nuclear-attraction integrals.

.NODC

Do not calculate contributions from the inactive one-electron density matrix. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes.

.NODV

Do not calculate contributions from the active one-electron density matrix. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes.

.PRINT

READ (LUCMD,*) IPRINT

Set print level in the calculation of one-electron contributions to the molecular gradient and Hessian. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.SKIP

Skip the calculation of one-electron integral contributions to the molecular gradient and Hessian. This will give wrong total results for these properties. Mainly for debugging purposes.

.STOP

Stop the entire calculation after the one-electron integral contributions to the molecular gradients and Hessians has been evaluated. Mainly for debugging purposes.