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 ?
