Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

CHAPTER 22. INTEGRAL EVALUATION, HERMIT 180
22.2.4 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 ioncore
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 · 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.