Redimensioning DALTON

Most of the DALTON program has in principle no limitations on the size of the problem one can handle, apart from physical memory requirements and available disc space. The default version of the program can handle 1200 basis functions, 120 nuclei and 400 occupied orbitals and up to $i$ functions in the basis set. However, most such settings are adjustable to suit your own needs, at the expense of larger (or smaller of course) static memory requirements. The following list contains the parameters it is most likely that you will find a need for changing with the corresponding include file in which the variable appears and a short description of what it defines. However, we note that the program sometimes will require the user to change other parameters not included in this list, and these variables are then easily found in the include/ directory by ``grep'ing for'' its occurrence. We also point out that whenever a change is made to one or more include files, it is strongly recommended to do make depend and then rebuild the program using the command make.

MAXOCC	maxorb.h	Maximum number of occupied orbitals.
MXCORB	maxorb.h	Maximum number of contracted atomic orbitals.
MAXWOP	infvar.h	Maximum number of orbital rotations.
MXPST	mxpdim.h	The parameter MXPST is the largest allowed number of
		string types. A string type is defined by a given number
		of electrons in RAS1 and RAS3. So for a normal CAS or
		FCI calculation there is only a single string type (all elec-
		trons in for example RAS2). The number of string types
		become large when one allows a large number of electrons
		in RAS3 and a large number of holes on RAS1. If the
		number of string types in a given calculation exceeds
		MXPST the program stops, and informs the user to raise
		MXPST.
MXCENT	mxcent.h	Maximum number of nuclear centers + point charges + ghost orbital centers.
MXQN	maxaqn.h	Maximum angular momentum + 1 ($l+1$) in basis set.
MXAOVC	aovec.h	Maximum number of basis function blocks for a given nuclear center.