Subject: About Dalton

From: "GAO Yi" <[email-masked]>
Date: Sun, 5 Jan 2003 11:14:37 +0800 (HKT)

Dear cclers,

I encounter such a problem when I carry out the ECD calculations with the
Dalton program. Would you kindly tell me how to solve it? Thanks.

Best regards,

Gao Yi

The input is:
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.ECD
*EXCITA
.NEXCIT
    20
*END OF INPUT

The output is:
************************************************************************
 ************************** Output from HERINT **************************
 ************************************************************************

 >>> Time used in ONEDRV is  13.02 seconds

 >>> Time used in OVERLA is   3.54 seconds

 DALTON needs to split a  file more than 11 times.

 This is currently not supported

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
     Date and time (Linux)  : Sat Jan  4 23:19:34 2003
     Host name              : CHZ282

 Reason: Too many splittings of a file

 >>>> Total CPU  time used in DALTON: 23 minutes 53 seconds
 >>>> Total wall time used in DALTON: 24 minutes  6 seconds

 QTRACE dump of internal trace stack

 ====================
      level    module
 ====================
          5    TWOLOP
          4    TWOINT
          3    HERINT
          2    HERMIT
          1    DALTON
 ====================

 Linux has no obvious system traceback facility.