Subject: Dalton's basis function limit

From: "GAO Yi" <[email-masked]>
Date: Wed, 8 Jan 2003 14:42:41 +0800 (HKT)

Dear cclers,

When I'm doing the calculations with Dalton program, I encounter the
limitation of the basis function of 255, while the manual said it can deal
with the 1200 basis functions. Would you tell me how to overcome it?
Thanks.

Best regards,

Gao Yi

The output is:

NUMBER OF BASIS FUNCTIONS IS   289 WHICH EXCEEDS
 THE LIMITATION OF   255

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
     Date and time (Linux)  : Wed Jan  8 14:29:26 2003
     Host name              : CHZ282

 Reason: SUPSRT ERROR: max. # basis funcions exceeded

 >>>> Total CPU  time used in DALTON:  6 minutes 26 seconds
 >>>> Total wall time used in DALTON:  6 minutes 30 seconds

 QTRACE dump of internal trace stack

 ====================
      level    module
 ====================
          6    HERINT
          5    HERMIT
          4    GTNRGY
          3    GTGRAD
          2    OPTMIN
          1    DALTON
 ====================

 Linux has no obvious system traceback facility.

---

From: "Jeremy R. Greenwood" <[email-masked]>
Date: Wed, 8 Jan 2003 11:03:15 +0100

Dear Gao,

> When I'm doing the calculations with Dalton program, I encounter the

You might like to try the Dalton users' list and its archives for 
Dalton-specific problems:
[email-masked]
http://www.kjemi.uio.no/software/dalton/dalton.html

> NUMBER OF BASIS FUNCTIONS IS   289 WHICH EXCEEDS

Though you are obtaining this limit in a different calculation from the
one I encountered it in, it seems to be related to the
default method for handling the integrals.

Kenneth Ruud kindly gave me the following advice:

For an HF calculation, you can try the direct method:

**DALTON INPUT
.RUN PROPERTIES
.DIRECT
....

For an MCSCF calculation, you can try a different integral sorting
program:

**DALTON INPUT
.RUN PROPERTIES
.PRESORT

He also suggests turning off London orbitals if you're using them but
don't need them.

Hope this helps,

Jeremy
----------------------------------------------------------------------
Jeremy Greenwood                                  [email-masked]
Department of Medicinal Chemistry                      bh +45 35306117
Pharmaceutical University of Denmark                   fx +45 35306040
Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
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 A couple of months in the laboratory can frequently save a couple
 of hours in the library. 
               -- Frank H. Westheimer, chemistry professor (1912-)
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