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General: *READIN

 

Directives to control the reading of 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. [72]. 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 22.

.MOLINP  
Indicates that the molecular input comes on the end of the current file. Default is that the molecular input is to be read from unit 9.

.MOLPRI  
Requests that a copy of a standarized molecular input file is to be dumped on the file DALTON.BAS. This file will include also a dump of the basis set. This basis set takes advantage of the formatted input of the program in order to get as high numerical accuracy.

.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,*) SYMTHR

Read threshold for considering atoms to be related by symmetry. Used in the automatic symmetry detection routines. Default is tex2html_wrap_inline9701 .

.UNIT  

READ (LUCMD,*) LUMLCL

Set unit number for reading input. Default value is 9. Read one more line containing unit number. If the molecular input comes on the end of the current file, this is signaled by the keyword .MOLINP  .

.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.


next up previous contents index
Next: Integral sorting: *SORINT Up: **INTEGRALS directives Previous: One-electron integrals: *ONEINT

Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997