xyz2orca

#!/usr/bin/env python2
#
# MIT License
# 
# Copyright (c) 2017 Psi Phi Quantum Mechanics
# 
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
# 
#     The above copyright notice and this permission notice shall be included in all
#     copies or substantial portions of the Software.
# 
#     THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
#     IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
#     FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
#     AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
#     LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
#     OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
#     SOFTWARE.

import sys

HEADER = """! RI-MP2 RIJK def2-TZVP def2-TZVP/C def2-TZVP/JK TIGHTSCF
% maxcore 2000
% mp2 density relaxed end"""

if __name__ == "__main__":

    xyz_file = open(sys.argv[1])
    lines = xyz_file.readlines()
    xyz_file.close()

    charge = 0 
    
    if "charge = " in lines[1]:
        tokens = lines[1].split()
        charge = float(tokens[2])

    print HEADER

    print "*xyz %i 1" % charge

    for i, line in enumerate(lines[2:]):
    
        tokens = line.split()
    
        print " %-4s %16.10f %16.10f %16.10f " % \
            (tokens[0], float(tokens[1]),  float(tokens[2]), float(tokens[3]))

    print "*"