hokru

molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}

set {
basis cc-pVDZ
}

hokru

# test FCHK file format
import numpy as np
import psi4
import re
from ast import literal_eval
import sys

flag=''

#

hokru

def get_normalmodes_orca (hessfile):
    """This script reads a .hess file from an ORCA frequency calculation and generates
    a molden-readable file containing the normal modes"""
    # AndersB ORCA Forum

    # get the jobname (without extension). Assumes only one "." is used in the
    # filename
    jobname = hessfile.split(".")[0]
    with open(hessfile, "r") as infile:
        inlines = infile.readlines()

hokru

import psi4
import numpy as np

# from qcdb
def INT_NCART(am):
    """Gives the number of cartesian functions for an angular momentum.
    #define INT_NCART(am) ((am>=0) ? ((((am)+2)*((am)+1))>>1) : 0)

    """
    return (((abs(am) + 2) * (abs(am) + 1)) >> 1)

hokru

#include <random>
#include <algorithm>
#include <iterator>
#include <iostream>
#include <functional>
#include <ctime>


#define ALIGNED_MALLOC(alignment, size)                  _mm_malloc(size, alignment)
#define ALIGNED_FREE(ptr)                                _mm_free(ptr)

hokru

  XC_GGA_X_HJS_B88_V2 1e-06
  XC_GGA_X_GG99 5e-07
  XC_GGA_X_KGG99 5e-07
  XC_MGGA_X_MBEEF 5e-07
  XC_GGA_X_HJS_B88 1e-07
  XC_GGA_X_ITYH 1e-08
  XC_GGA_X_LCGAU 1e-08
  XC_GGA_X_LCGAU_CORE 1e-08
  XC_GGA_X_LC2GAU 1e-08
  XC_LDA_C_2D_AMGB 1e-09

hokru

#!/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:

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
}

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

# 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
--