Now this is something that is not well documented by Gaussian, Inc. Description for the ADMP keyword states that most jobs will not require [additional input]. And yet if you have some additional input with lower priority than it would be for ADMP, the job dies and the following error appears:
IAtGet: Unknown atom type
Considering that lower priority: look up the very beginning of the Gaussian NN Reference or go here (on the Gaussian homepage). For example,
The solution is incredibly simple: you just have to add a blank line between the sections of additional input, the last one of higher priority and the first one with lower priority than the one of ADMP. For example, instead of
you should have
Yes, that's it. No more, no less. Everything goes on smoothly then.
Actually, this is in full analogy with BOMD, which requires the number of dissociation paths in the additional input section, but accepts blank line instead of zero.
P.S. Of course the structure in the input is not a real one :-)
IAtGet: Unknown atom type
Considering that lower priority: look up the very beginning of the Gaussian NN Reference or go here (on the Gaussian homepage). For example,
- additional input for Opt=ModRedundant or CPHF=RdFreq is of higher priority than the one for ADMP, while the
- additional input for SCRF=Read or basis set specifications for the Gen keyword are of lower priority than the input for ADMP.
The solution is incredibly simple: you just have to add a blank line between the sections of additional input, the last one of higher priority and the first one with lower priority than the one of ADMP. For example, instead of
%Mem=120GB
%NProcShared=16
%Chk=/home/igors/darba/IN_dihedral_ADMP_DL1.chk
#T MaxDisk=250GB CAM-B3LYP/6-311G(d,p) ADMP=(MaxPoints=10000) Geom=(Crowd,ModRedundant) Guess=Mix scrf=(cpcm,solvent=Acetonitrile,Read)
::: IN17_469_CAM_6311_acetonitr_SASdrc_xplc_90deg IN17_469_CAM_6311_acetonitr_SASdrc_xplc_90deg GeometryOptimization Admp ADMP 1
0 1
C 3.440990 2.083690 -0.808840
C 3.774870 0.798710 -0.409860
C 2.843130 -0.009000 0.245700
D 8 9 11 12 F
Surface=SAS Dis Rep Cav
you should have
%Mem=120GB
%NProcShared=16
%Chk=/home/igors/darba/IN_dihedral_ADMP_DL1.chk
#T MaxDisk=250GB CAM-B3LYP/6-311G(d,p) ADMP=(MaxPoints=10000) Geom=(Crowd,ModRedundant) Guess=Mix scrf=(cpcm,solvent=Acetonitrile,Read)
::: IN17_469_CAM_6311_acetonitr_SASdrc_xplc_90deg IN17_469_CAM_6311_acetonitr_SASdrc_xplc_90deg GeometryOptimization Admp ADMP 1
0 1
C 3.440990 2.083690 -0.808840
C 3.774870 0.798710 -0.409860
C 2.843130 -0.009000 0.245700
D 8 9 11 12 F
Surface=SAS Dis Rep Cav
Yes, that's it. No more, no less. Everything goes on smoothly then.
Actually, this is in full analogy with BOMD, which requires the number of dissociation paths in the additional input section, but accepts blank line instead of zero.
P.S. Of course the structure in the input is not a real one :-)
