TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: mariavd on July 25, 2017, 07:49:06 PM

Title: Diagnostics for SCS-MP2 calculation
Post by: mariavd on July 25, 2017, 07:49:06 PM

Hello,

I optimised the geometry of several molecules at the SCS-MP2/def2-TZVP level and now I am trying to obtain the diagnostics for the calculations. According to the manual I only need to add the d1diag keyword to the ricc2 group in the control file but I cannot see any diagnostics data in the output. This is the part of the control file:

$ricc2
  mp2 d1diag
  geoopt model=mp2       state=(x)
  scs   cos= 1.20000   css= 0.33333


I execute the calculation with TM 7.1 by calling ricc2 > ricc2.out

What could I have done wrong?

Title: Re: Diagnostics for SCS-MP2 calculation
Post by: Arnim on July 26, 2017, 11:19:52 AM

Hello,

you will the D1 diagnostic with a single point calculation.
$ricc2
mp2 d1diag
scs   cos= 1.20000   css= 0.33333

For the D2 diagnostic would have to call for a gradient.
$ricc2
mp2 d1diag
geoopt model=mp2
scs   cos= 1.20000   css= 0.33333
$D2-diagnostic

Cheers,

Arnim

Title: Re: Diagnostics for SCS-MP2 calculation
Post by: mariavd on July 26, 2017, 11:44:20 AM

Thank you very much, Arnim!