FilesExpand file tree

master

/

MopacPM3ParsingScript.py

Copy path

Blame

More file actions

Blame

More file actions

Latest commit

 

History

History

History

20 lines (20 loc) · 1.32 KB

master

/

MopacPM3ParsingScript.py

Copy path

Top

File metadata and controls

• Code
• Blame

20 lines (20 loc) · 1.32 KB

Raw

Copy raw file

Download raw file

Open symbols panel

Edit and raw actions

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

#uses modified cclib 1.00

import sys

sys.path.insert(1, sys.argv[2])#add $RMG/source to the front of the PYTHONPATH so that import statements below work properly

import logging

from cclib.parser import Mopac

myfile=Mopac(sys.argv[1])

myfile.logger.setLevel(logging.ERROR) #cf. http://cclib.sourceforge.net/wiki/index.php/Using_cclib#Additional_information

data=myfile.parse()

print data.natom #print line 1

#print data.atomnos #print line 2; this has a problem with wrapping; Richard West suggested a couple of alternatives as shown below

print [i for i in data.atomnos] #this will put a comma between each element; alternative is:

#for i in data.atomnos:

# print i,

print data.atomcoords[-1] #print the final optimized atom coordinates

print data.scfenergies[-1]/27.2113845 #print the final optimized PM3 energy (cclib gives this in eV, but I have converted here to Hartree); conversion value taken from cclib code; compare CODATA 2006 value 27.21138386(68) eV/Hartree

print data.molmass #print the molecular mass (in amu)

if (data.natom > 1):#for species with more than one atom, display vibrational frequencies and rotational constants

#print data.vibfreqs #print the vibrational frequencies; see atomnos discussion above

print [i for i in data.vibfreqs]

print data.rotcons[-1] #print the final rotational constants