mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
596 B
Python
Executable File
33 lines
596 B
Python
Executable File
#! /usr/bin/env python3
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from pyscf import gto
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from pyscf import scf, dft, df
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mol = gto.Mole()
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mol.verbose = 5
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mol.atom ='''
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C 0.97091888623401 -0.07609978449644 -0.06440023695551
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N -0.17562187186916 -0.07610010775030 -0.06439988152408
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H 2.03800298563516 -0.07610010775326 -0.06439988152041
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'''
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mol.unit='A'
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mol.basis = 'cc-pvtz'
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#mol.cart=True
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mol.build()
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mf = dft.RKS(mol).density_fit()
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mf.xc ='B3LYP'
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mf.chkfile ='CHN.chk'
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e_scf=mf.kernel()
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title="CHN"
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kpts=[]
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(mol,mf,title=title,kpts=kpts)
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