CCL:G: Gaussian command and second derivatives



 Sent to CCL by: Rene Sitt [Sitt{}students.uni-marburg.de]
 Hello,
 
the second derivatives (of the energy, w.r.t nuclear coordinates) is needed to compute the frequencies, i.e. the 'Freq' directive in your input file. The Gaussian page has more detailed info on that: http://www.gaussian.com/g_tech/g_ur/k_freq.htm
 Regards,
 Rene Sitt
 On 03/18/2015 10:04 AM, Sergio Manzetti sergio.manzetti|,|outlook.com wrote:
 
 Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti#outlook.com]
 Dear all, I am not sure where in the following G09 command the second order
 derivatives are issued (not actually looking to use them at all):
 !QCISD(FULL,Conver=16,MaxCyc=1400)/genECP
 %mem=9686MB
 %chk=R.chk
 %nprocshared=4
 #P QCISD(FULL,Conver=16,MaxCyc=1400)/genECP
 # Opt MaxDisk=50GB
 # Freq(VCD,Raman,Numerical) pop=NBOREAD
 # Gfinput IOP(6/7=3)  Pop=full  Density  Test
 # Units(Ang,Deg)
 Which part of this command line issues the second order derivatives?
 Thanks>