Author Topic: uks in tmole  (Read 4813 times)

jbaltrus

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uks in tmole
« on: June 17, 2009, 12:57:50 am »
I can't start uks calculations with multiplicity of 1, it creates one file of mos which mean it works with a closed shell. Adding $uhf or uri-b-p or uks doesn't work

Jonas

%title
Ni3I2dppm marij-BP/TZVP singlet single point in COSMO THF
%method
ENRGY :: uks ri-b-p/TZVP [geo_nrgc=300,scf_msil=300,gen_symm=c1,&
     scf_ferm=1,scf_mrij=1,geo_suff=0,geo_ecoc=8,geo_gcoc=4,gen_spca=1,gen_mult=1]
%add_control_commands
$cosmo
 epsilon=7.52
$ricore 700
$disp
ADD END
%end
%charge
0
%coord

jbaltrus

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Re: uks in tmole
« Reply #1 on: June 17, 2009, 02:40:23 am »
found it, tricky. it has to be ri-ubp