General: *READIN

Directives to control the reading of the molecule input appear in the *READIN section.

.CM FUN

READ (LUCMD,*) LCMMAX, CMSTR, CMEND

Use Rydberg basis functions (center of mass functions) as suggested by Kaufman et al. [124]. LCMMAX denoted the maximum quantum number of the Rydberg functions, basis functions for all quantum up to and including LCMMAX will be generated (s=0, p=1 etc.) CMSTR and CMEND are the half-integer start- and ending quantum number for the Rydberg basis functions. The basis functions will be placed at the position of a dummy center indicated as X in the MOLECULE.INP file. The charge of the ion-core is determined by the keyword .ZCMVAL. If no center named X is present in the MOLECULE.INP file, this input will be ignored.

.MAXPRI

READ (LUCMD,*) MAXPRI

Set maximum number of primitives in any contraction. Read one more line containing number. Default is 25, except for the Cray-T3D/E, where the default is 14.

.OLDNORM

Use the normalization scheme for spherical AO's used in DALTON 1.0. From DALTON 1.1, all components of spherical AO's are normalized to 1. This was not the case in DALTON 1.0, and this option is needed to read MO's correctly from an old file generated by DALTON 1.0 if spherical AO's were used. (Cartesian AO's are still not all normalized to 1 for $d$-orbitals and higher $l$'s.)

.PRINT

READ (LUCMD,*) IPREAD

Set print level for input processing. Read one more line containing print level. Default is the IPRDEF from the **INTEGRALS input module.

.SYMTHR

READ (LUCMD,*) TOLLRN

Read threshold for considering atoms to be related by symmetry. Used in the automatic symmetry detection routines. Default is $5.0\cdot 10^{-6}$.

.UNCONT

Force the program to use the basis set as a primitive (completely decontracted) set.

.WRTLIN

Write out the lines read in during the input processing of the MOLECULE.INP file. Primarily for debugging purposes or for analysing input errors in the MOLECULE.INP file.

.ZCMVAL

READ (LUCMD,*) ZCMVAL

Read the charge of the center of the Rydberg basis functions specified by the .CM FUN keyword. Default is a charge of one.