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    Start 224: dectests/decmp2_energy
 1/68 Test #224: dectests/decmp2_energy ............***Failed    2.48 sec
      Start 225: dectests/decmp2_density
 2/68 Test #225: dectests/decmp2_density ...........   Passed    4.22 sec
      Start 226: dectests/decmp2_gradient
 3/68 Test #226: dectests/decmp2_gradient ..........   Passed    6.13 sec
      Start 227: dectests/decmp2_geoopt
 4/68 Test #227: dectests/decmp2_geoopt ............   Passed   13.49 sec
      Start 228: dectests/fullmp2_energy
 5/68 Test #228: dectests/fullmp2_energy ...........   Passed    2.68 sec

hokru

#!/usr/bin/python
import sys

"""
usage: psi4ex.py <psi4 output>

writes optimization log file (xyz, energy, grms) suitable for molden.
Can be used for quickly checking running jobs
"""

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spherical 
! new AutoAux feature from ORCA 4.0
! requested C-type fitting basis
!orca.out
**** 
I  0
S 1 1.00 
   43865.396517408801       1.000000000000 
S 1 1.00 
   24369.664731893801       1.000000000000 

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390

C       -13.45899960      -2.60400010      -6.30700020
H       -13.88599970      -1.89500000      -5.59700010
O       -13.15600010      -3.75399990      -5.56500010
C       -11.75599960      -3.65800000      -5.10200020
H       -11.61100010      -3.66500000      -4.02199980
N       -10.85499950      -4.71799990      -5.69299980
C       -11.19999980      -5.35900020      -6.85500000
H       -12.22299960      -5.28499980      -7.19199990

hokru

import psi4
import numpy as np

h2o = psi4.geometry("""
symmetry c1
O
H 1 0.96
H 1 0.96 2 104.5
""")

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                                 *****************
                                 * O   R   C   A *
                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  #######################################################
                  #                        -***-                        #
                  #  Department of molecular theory and spectroscopy    #

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def build_dsd_pbep86_superfunctional(name, npoints, deriv, restricted):

    # Call this first
    sup = core.SuperFunctional.blank()
    sup.set_max_points(npoints)
    sup.set_deriv(deriv)

    # => User-Customization <= #

    # No spaces, keep it short and according to convention

hokru

# C1/RHF example of a fragment MO guess for the water dimer
# 

molecule wat {                                                                                                                                                                                                                                                                 
symmetry c1                                                                                                                                                                                                                                                                    
no_reorient
O      -1.769142     -0.076181     -0.000000
H      -2.065745      0.837492      0.000000
H      -0.809034      0.001317     -0.000000
--

hokru

#!/usr/bin/env python
import sys
import numpy as np

cubefile = sys.argv[1]

f = open(cubefile, 'r')
line = f.next()
line = f.next()
line = f.next()

hokru

molecule H2 {
H     0.0000000    0.0000000   -0.3717625 
H     0.0000000    0.0000000    0.3717625
}

molecule LIH {
Li    0.0000000    0.0000000   -0.7979820                                                                                                                                                                
H     0.0000000    0.0000000    0.7979820
}