Author Topic: Problem with excited state calculations : escf  (Read 3514 times)

brijesh

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Problem with excited state calculations : escf
« on: May 17, 2013, 06:30:40 pm »
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

antti_karttunen

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Re: Problem with excited state calculations : escf
« Reply #1 on: May 17, 2013, 06:56:20 pm »
Hi, what is the output if you execute
head mos

Antti

brijesh

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Re: Problem with excited state calculations : escf
« Reply #2 on: May 18, 2013, 10:54:23 am »
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

antti_karttunen

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Re: Problem with excited state calculations : escf
« Reply #3 on: May 18, 2013, 11:55:51 am »
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