I am only interested in calculating Singlet-Triplet energy (EE+ZPE) for a system of 154 atoms. However, due to resource limitations, I cannot complete the freq calculation for the triplet state.
Is there any way to remove unrequired data from Freq calculation?
freq=noraman helps to get rid of IR and Raman calculation. Can I get rid of thermo parameters also from the calculation?
I need to check for negative frequencies along with Zero Point Energy.
Thanks Md Mehboob Alam
Sir.I am running both opt and freq separately. And the level of theory is b3lyp/6-31+g(d), can't go lower than this.
%mem=4800MB
%nprocshared=48
The max processor I can avail is 48 and can't avail memory more than ~5000MB,
however it's giving error after 72hrs+:
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 2044795 MaxCom= -35
Error termination via Lnk1e in /home/g09/l1110.exe
There was no issue for the singlet system (both opt and freq). Triplet system is also optimized, only the frequency calculation is remaining.
Sir,
The system is of 154* atoms and 572 electrons.
%mem=4800MB
%nprocshared=48
%chk=A90_triplet.chk
#freq ub3lyp/6-31+g(d) scrf=(cpcm,solvent=thf) scf=xqc
modelnew_a90
0 3
***xyz***
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