Convert xyz file to DALTON mol file format.
Just run
xyz2dalmol.py BASIS XYZFILE [CHARGE]
on an xyz file.
If the contents of the file pNP.xyz is:
14
Coordinates for the paranitrophenolate anion
C 0.00024517377001 -0.00000127535767 2.21622044798363
C 0.00001911722346 1.21868995413483 1.43323689248097
C -0.00008516064952 1.21363684075454 0.06907678362126
C -0.00003707964110 0.00000392709139 -0.64164935268151
C -0.00006702107041 -1.21362967937843 0.06907464419941
C 0.00003129317864 -1.21868903220742 1.43323324558520
O 0.00019750365472 -0.00000468668058 3.46326648564854
N 0.00017340459148 -0.00000408767064 -2.04649565547677
O 0.00012174016831 -1.07993818270615 -2.64921243830043
O 0.00012626265799 1.07993000318773 -2.64924166551258
H -0.00012369331440 2.15334790254679 1.98383412273004
H -0.00023215149939 2.13643459910223 -0.49733347811826
H -0.00022703591052 -2.13642616894168 -0.49733747889222
H -0.00014235315927 -2.15335011387495 1.98382609845391
Running the command ./xyz2dalmol.py cc-pVTZ pNP.xyz -1 will output the file pNP.mol, containing:
BASIS
cc-pVTZ
14
Coordinates for the paranitrophenolate anion
Atomtypes=5 Angstrom Charge=-1 NoSymmetry
Charge=6 Atoms=6
C 0.00024517377001 -0.00000127535767 2.21622044798363
C 0.00001911722346 1.21868995413483 1.43323689248097
C -0.00008516064952 1.21363684075454 0.06907678362126
C -0.00003707964110 0.00000392709139 -0.64164935268151
C -0.00006702107041 -1.21362967937843 0.06907464419941
C 0.00003129317864 -1.21868903220742 1.43323324558520
Charge=8 Atoms=1
O 0.00019750365472 -0.00000468668058 3.46326648564854
Charge=7 Atoms=1
N 0.00017340459148 -0.00000408767064 -2.04649565547677
Charge=8 Atoms=2
O 0.00012174016831 -1.07993818270615 -2.64921243830043
O 0.00012626265799 1.07993000318773 -2.64924166551258
Charge=1 Atoms=4
H -0.00012369331440 2.15334790254679 1.98383412273004
H -0.00023215149939 2.13643459910223 -0.49733347811826
H -0.00022703591052 -2.13642616894168 -0.49733747889222
H -0.00014235315927 -2.15335011387495 1.98382609845391