Commit d1a06c64 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

.

parent 6606716b
version 0.2.0 (Jul 17, 2021)
version 0.2.0 (Jul 23, 2021)
* move everything to pyAutoMR.automr
* UHF -> SUHF -> CASSCF
* from_frag_tight for trying multiple frag guesses
* sort MO
version 0.1.1 (Jul 9, 2021)
--------------------------
......
......@@ -5,7 +5,7 @@ try:
import gaussian
except:
print('fch2py not found. Interface with fch is disabled. Install MOKIT if you need that.')
from automr import stability
from automr import stability, dump_mat
import time
import copy
......@@ -178,6 +178,10 @@ def from_frag(xyz, bas, frags, chgs, spins, cycle=2, xc=None, verbose=4):
t1 = time.time()
dm, mo, occ = guess_frag(mol, frags, chgs, spins)
print('Frag guess orb alpha')
dump_mat.dump_mo(mol, mo[0])
print('Frag guess orb beta')
dump_mat.dump_mo(mol, mo[1])
if xc is None:
mf = scf.UHF(mol)
else:
......
import frag_sol
xyz = '''
H 0.0 0.0 0.0
O 0.0 0.0 1.0
O 0.0 0.0 2.0
H 0.0 0.0 3.0
'''
#bas = 'cc-pvdz'
gjfhead = '''%nproc=1
%mem=1gb
#p b3lyp/cc-pvdz scrf=read out=wfn
title
'''
basis = '''
-O -H
TZVP
****
-Ce 0
SDD
****
-Ce 0
SDD
'''
scrfhead = '''
eps=1.0
epsinf=1.0
'''
wfnpath = 'D:\\xxx\\yyy\\frag'
## the optput wfn will be frag0.wfn, frag1.wfn, ...
# frags charges spins
#frag_sol.from_frag(xyz, [[1,2],[3,4]], [0,0],[1,-1], gjfhead, scrfhead, 'frag', basis, wfnpath)
frag_sol.from_frag(xyz, ['1-2,4','3'], [0,0],[0,0], gjfhead, scrfhead, 'frag', basis, wfnpath)
# spin = 0 for singlet, 1 for doublet, ...
# please ensure sum of spins equals spin of the total system
%nproc=1
%mem=1gb
#p b3lyp/cc-pvdz scrf=read out=wfn
title
0 1
H 0.00000 0.00000 0.00000
O 0.00000 0.00000 1.00000
H 0.00000 0.00000 3.00000
-O -H
TZVP
****
-Ce 0
SDD
****
-Ce 0
SDD
eps=1.0
epsinf=1.0
ExtraSph=1
0.00000 0.00000 2.00000 1.75000
D:\xxx\yyy\frag0.wfn
%nproc=1
%mem=1gb
#p b3lyp/cc-pvdz scrf=read out=wfn
title
0 1
O 0.00000 0.00000 2.00000
-O -H
TZVP
****
-Ce 0
SDD
****
-Ce 0
SDD
eps=1.0
epsinf=1.0
ExtraSph=3
0.00000 0.00000 0.00000 1.44300
0.00000 0.00000 1.00000 1.75000
0.00000 0.00000 3.00000 1.44300
D:\xxx\yyy\frag1.wfn
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment