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many-body_expansion [2023/05/15 21:38] – remove mppx maymany-body_expansion [2023/10/19 14:15] – [Single calculation on 64 water molecules in periodic boundary conditions] may
Line 558: Line 558:
 symmetry,nosym symmetry,nosym
 geomtyp=xyz geomtyp=xyz
-geom=water10_ammonia2.xyz+geometry=water10_ammonia2.xyz
 basis,avdz basis,avdz
 {mbe,maxlev=2,cutoff=4.5,lmax_m=3,lmax_p=3,damping=1,df_set='CC-PVTZ(D/P)',dispfile='disp.dat',eng_proc1='MBEENG1',eng_proc2='MBEENG2',switch=0} {mbe,maxlev=2,cutoff=4.5,lmax_m=3,lmax_p=3,damping=1,df_set='CC-PVTZ(D/P)',dispfile='disp.dat',eng_proc1='MBEENG1',eng_proc2='MBEENG2',switch=0}
Line 609: Line 609:
 orient,noorient orient,noorient
 geomtyp=xyz geomtyp=xyz
-geom=water64.xyz+geometry=water64.xyz
 basis=avdz basis=avdz
 {pbc,latt_type='CUBIC',boxsize=12.4297299} {pbc,latt_type='CUBIC',boxsize=12.4297299}