Subject: DALTON calculations.

From: Arvydas Tamulis <[email-masked]>
Date: Fri, 14 Dec 2001 15:07:27 +0200 (EET)

Dear Madames, Sirs,

I would like to perform EPR calculations applied DALTON programme package
using Ames Laboratory basis set.
I prepared the below mentioned input files, but my traying was not
successful due to "errors in the input file". May be you explain me how
prepared required files to perform EPR calculations.
Thank you in advance,
J. Tamuliene

////////////////////////////////////////////////
INTGRL
ErSc2N
doublet geometry
    4               * 1.00D-15
        7.    1    2    2    1
N     0.         0.        0.
  20    2
     3260308.300        0.3831432510E-06    0.8442292180E-07
     666094.2500        0.2133549210E-05    0.4702641880E-06
     157037.1600        0.1214353360E-04    0.2675617870E-05
     42265.05500        0.5657385170E-04    0.1247139370E-04
     12820.26000        0.2288999530E-03    0.5044672760E-04
     4319.775400        0.8129533860E-03    0.1793884020E-03
     1592.062900        0.2596581360E-02    0.5735646950E-03
     631.8305400        0.7570379080E-02    0.1680537650E-02
 ............
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.MOLGFA
*END OF INPUT