Author Topic: Put Rb on first line in coordinate give error eht  (Read 1985 times)

yuniawan

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Put Rb on first line in coordinate give error eht
« on: October 30, 2015, 05:42:15 am »
dear,

when I put Rb in the first line of coordinate such

   -0.00000900000000     -0.67251400000000      0.00000000000000      rb
   -0.00000900000000      2.38987600000000      0.00000000000000      n
    0.94928000000000      2.71735600000000      0.00000000000000      h
   -0.47445000000000      2.71825600000000      0.82183500000000      h
   -0.47445000000000      2.71825600000000     -0.82183500000000      h

eht give error

forrtl: severe (64): input conversion error, unit 9, file /home/masiwan/Master/TURBOMOLE-5.9/basen/n
Image              PC                Routine            Line        Source             
define             00000000008AF1F3  Unknown               Unknown  Unknown
define             00000000008AD5BA  Unknown               Unknown  Unknown
define             00000000008827E8  Unknown               Unknown  Unknown
define             000000000084FD4F  Unknown               Unknown  Unknown
define             000000000084F9B8  Unknown               Unknown  Unknown
define             0000000000868324  Unknown               Unknown  Unknown
define             00000000005B161D  Unknown               Unknown  Unknown
define             00000000004F3E19  Unknown               Unknown  Unknown
define             000000000042F43C  Unknown               Unknown  Unknown
define             00000000004244BF  Unknown               Unknown  Unknown
define             0000000000401D7C  Unknown               Unknown  Unknown
define             0000000000400316  Unknown               Unknown  Unknown
define             00000000008B3A9C  Unknown               Unknown  Unknown
define             0000000000400229  Unknown               Unknown  Unknown

but if I put rb in the last line of coordinate. define will be terminated normally.

It run in turbomole ver. 5.9 and basisset of rb is def2-SVP while basisset of NH3 is DZP. I also try using lan2dz ecp for Rb but give similar result. I think this situtation make my simulation program do not work. How to overcome this ?