TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: brijesh on May 17, 2013, 06:30:40 PM
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Hi All,
After completing single point DSCF calculations (PBE0/def2-SVP), when I perform excited state calculations using escf it gives the error:
missing or faulty SCF orbitals
Since I have optimized geometry at the MP2 level I do not want to optimize at PBE0.
Could you please give any suggestions to overcome this issue?
Thank you.
best regards
Brijesh
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Hi, what is the output if you execute
head mos
Antti
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Thanks Antti.
head mos gives following output:
$scfmo scfdump=6 format(4d20.14)
1 a eigenvalue=-.14393434712188D+02 nsaos=256
-.19701334971856D-020.11390755227439D-02-.55400726651394D-02-.26916515910373D-04
-.45863668816425D-04-.26694334674487D-03-.22697687962955D-02-.15977502490091D-03
-.21241366315455D-02-.89739185392881D-04-.19203421851244D-030.84134943860478D-05
-.32939594442521D-04-.24507080148442D-03-.28064756772045D-030.30747079412787D-03
-.13266463653438D-01-.10864584111829D-020.28727802595288D-040.53339818988793D-03
0.14428782672705D-010.30675139409462D-03-.11272853416273D-01-.23325807892499D-03
-.10339249112364D-02-.70891160145978D-040.19840407143108D-030.74411928443988D-03
0.38497102119866D-05-.46151429371342D-050.10001271038868D-02-.19609753121009D-03
I am also copying a few last lines of escf.out
reading orbital data $scfmo from file mos .
orbital characterization : scfdump=6
self consistent orbitals required
Thanks
Best regards
Brijesh
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Hi,
it seems that the precdeding dscf single point calculation has not finished successfully. Instead of "scfdump=6", the mos file should contain "scfconv=6". Please run the dscf calculation again and then check that it has converged.
Antti