Dear All,
I am trying the calculate the ROA calculations on the isotopically labelled forms of a molecule.
For ROA and for the selection of isoptopes, i need to specify the input frequency of the incident light and thermochemical conditions of molecules, respectively. When I give the frequency as well as thermochemical conditions together in one line with appropriate spaces. The Gaussian doesn't recognize one another. Either it says found string as a input or found floating point as a input. It doesnot recongnises the both the read keywords simultaneously. I also tried giving input frequency and thermochemical conditions for the selection of isotopes in different lines. But none of them worked. Also, tried to calculate one calculation followed by another as suggested by gaussian tutorial like this one. But none of them helped.
Rerunning a Frequency Calculation with Different Thermochemistry Parameters. The following two-step job contains an initial frequency calculation followed by a second thermochemistry analysis using a different temperature, pressure, and selection of isotopes:
%Chk=freq # B3LYP/6-311+G(2d,p) Freq Frequencies at STP molecule specification -Link1- %Chk=freq %NoSave # B3LYP/6-311+G(2d,p) Freq(ReadIso,ReadFC) Geom=Check Repeat at 300 K 0,1 300.0 1.0 16 2 3 …
Could you please help me in handling the multiple read keywords in the input section?
Dear All,
I guess the problem is almost resolved. I just tried with the following input, it started successfully. Hope will get the successful result.
%nprocshared=8
%mem=12GB
%chk=Filename.chk
# freq=(readisotopes,roa,anharmonic) SCRF=(Solvent=Water) b3pw91/6-311++g(d,p) nosymm
Input
0 1
N x y z
C x y z
C x y z
.
.
.
.
298.15 1.0 1.0
14
12
12
.
.
.
.
532 nm
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