Advertisement
Not a member of Pastebin yet?
Sign Up,
it unlocks many cool features!
- #!/usr/bin/python
- import sys
- fin=sys.argv[1]
- f=open(fin,'r')
- e=[]
- ecp=0
- print " ** delta[CC-MP2] ** "
- for l in f.readlines():
- if 'delta ccsd(t) - mp2' in l:
- e.append(float(l.split()[6]))
- if 'delta fno-ccsd(t) - mp2' in l:
- e.append(float(l.split()[6]))
- if 'delta1 fno-ccsd(t) - mp2' in l:
- e.append(float(l.split()[6]))
- if len(e)>3:
- print e
- ecp= e[4]-e[1]-e[2]
- eint= e[4]-e[0]-e[3]
- else:
- print e
- eint= e[2]-e[0]*2
- ecp = e[2]-e[1]*2
- print 'E(int)'
- print eint
- print eint*627.50947 , 'kcal/mol'
- print 'E(CP)'
- print ecp
- print ecp*627.50947 , 'kcal/mol'
Advertisement
Add Comment
Please, Sign In to add comment
Advertisement