TURBOMOLE Users Forum
TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: kabel999 on October 14, 2008, 02:45:33 PM
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Hello ,
I am newbie in Turbomole in 5.10 and I tried to optimize the molecule using RI-SCS-MP2 method. I prepared the input in old way using rimp2prep, and I added following lines into the control file
$ricc2
scs
geoopt=mp2
However, the results seems to be identical as RI-MP2 ones (where I used mp2 instead scs in control file). The jobex script were running with -level ricc2 option.
What I am doing wrong?
Thanks for your help!
Martin
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Hi,
if SCS is switch on, you should find the lines:
Spin-Component Scaling will be applied...
scaling factors: C_os = 1.2 C_ss = 0.3
in the output.
Cheers,
Arnim
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Hello,
Your input must look like:
$ricc2
scs
geoopt model=mp2
And you must start your calculation with:
jobex -level cc2 -ri ...
Best regards, Stefan
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Dear Stefan,
jobex -level cc2 is fine. The "-ri" flag is ignored by all TM scripts if used with ricc2 since there is no CC2 code in TM which
could do the calculations with RI.
Actually, also "geoopt=mp2" should work (but you're right: the recommended input is "geoopt model=cc2").
kabel999: check in the output, whether the SCS scaling was applied and gradients were calculated. If yes
maybe the SCS-MP2 structure is so close to the MP2 structure that they you don't see a significant difference with
the default convergence thresholds?
Christof