dear. I always filed making structure of RbNH3, i will simulate ion Rb in NH3 liquid.
i use this coordinates
$coord
0.00000000000000 0.00000000000000 4.00000000000000 rb
0.00000000000000 0.00000000000000 0.00000000000000 n
0.00000000000000 1.77067701000000 -0.72376659000000 h
1.53446076000000 -0.88439364000000 -0.72376659000000 h
-1.53446076000000 -0.88439364000000 -0.72376659000000 h
$user-defined bonds
but always file in EHT process, the message is like here
---------------
...
...
reading orbital data 4S(DZ) from file /usr/local/tm/basen/n .
PGFIO-F-231/formatted read/unit=9/error on data conversion.
File name = /usr/local/tm/basen/n formatted, sequential access record = 1058
In source file rdmo.f, at line number 276
-------------------
basisset of NH3 should be DZP or DZP (dunning) becouse we have match the result with experimental data
I have changed basisset of Rb with several types but always stuck with the same message above.
below is my define
-------------------
rbnh3
sy c1
a coord
*
no
b "n" "h" DZP(Dunning)
file basisdzpd.tbs
file basisdzpd.tbs
b "rb" Def2-SVP
file basisdefsvp.tbs
ecp "rb" Def2-ECP
file basisdefsvp.tbs
*
eht
y
y
1
y
prop
6
y
netto
*
*
scf
thi
99999
99999
iter
3000
drv
-sec -dip -pol
*
*
*
*
-------------
can you give any idea? thanks. ( It have been three month I faced this problem)