2021-03-26 01:45:43 +01:00
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title This is a sample input file.
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2021-03-26 00:48:53 +01:00
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pool ./pool
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2021-03-26 01:45:43 +01:00
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basis cc-pVTZ.bas
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molecule methane.xyz
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determinants sample.det
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optimize_wave T
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nextorb 280
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2021-03-26 00:48:53 +01:00
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sr_eps 0.1000000000E-02
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Debug T # default value
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sr_tau 0.2500000000E-01
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nspin1 1
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energy_tol 0.1000000000E-04
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opt_method sr_n
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multiple_adiag F
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tau 0.3999999911E-01
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etrial -408.1744362 eV
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# above item originally: etrial -15.00000000 Ha
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%block molecule
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%block molecule
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5
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Methane
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H 0.5288 0.1610 0.9359
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C 0.0000 0.0000 0.0000
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H 0.2051 0.8240 -0.6786
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H 0.3345 -0.9314 -0.4496
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H -1.0685 -0.0537 0.1921
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%endblock molecule
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#:defined? determinants T
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