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95 lines
2.7 KiB
Text
95 lines
2.7 KiB
Text
start basopt3
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# For the HF molecule at the cc-pVDZ MP2 geometry re-optimize
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# the uncontracted spd functions on F and sp functions on H
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# at the MP2 frozen core level of theory.
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# In order to enforce the sign constraint on the exponents
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# perform an unconstrained minimization on the variables z[i]
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# where exponent[i]=z[i]*z[i].
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geometry
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symmetry c2v
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F 0 0 0
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H 0 0 0.91964
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end
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mp2
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freeze core atomic
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tight
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end
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set int:acc_std 1e-25
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print none
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python noprint
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from __future__ import print_function
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from mathutil import *
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# It should only be necessary to modify these three lines for
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# your system ... the exponents will be subsitituted in order
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# It should only be necessary to modify these three definitions for
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# your system ... the exponents will be subsitituted in order
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basis = '''
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basis spherical noprint
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h s
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13.01 0.019685
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1.962 0.137977
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0.4446 0.478148
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h s
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%f 1.0
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h p
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%f 1.0
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f s
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14710.0 0.721e-03 -0.165e-03
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2207.0 0.5553e-02 -0.1308e-02
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502.8 0.28267e-01 -0.6495e-02
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142.6 0.106444 -0.26691e-01
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46.47 0.286814 -0.7369e-01
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16.70 0.448641 -0.170776
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6.356 0.264761 -0.112327
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1.316 0.15333e-01 0.562814
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f s
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%f 1.0
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f p
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22.67 0.44878e-01
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4.977 0.235718
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1.347 0.508521
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f p
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%f 1.0
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f d
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%f 1.0
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end
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'''
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exponents = [0.122, 0.727, 0.3897, 0.3471, 1.64]
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theory = 'mp2'
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# Should not need to modify below here
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def energy(z):
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exponents = array('d',range(len(z)))
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for i in range(len(z)):
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exponents[i] = z[i]*z[i]
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input_parse(basis % tuple(exponents))
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return task_energy(theory)
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def printexp(z):
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print("\n Exponents:")
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for i in range(len(z)):
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print(" %14.8f" % (z[i]*z[i]),)
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if ((i+1)%5) == 0:
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print("")
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print(" ")
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z = array('d',exponents)
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for i in range(len(z)):
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z[i] = sqrt(exponents[i])
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#cgmin2(energy, z, 5e-4, 1e-9, printexp)
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quasinr(energy, z, 5e-4, 1e-9, printexp)
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end
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task python
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