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.

.NODC  

Do not calculate contributions from 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 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.