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55 lines
1.0 KiB
Plaintext
55 lines
1.0 KiB
Plaintext
%module general
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title "This is a sample input file."
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pool ./pool
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basis cc-pVTZ
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%endmodule
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# Include another input file
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%include global.inp
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# load the data files using "load" construct
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load basis cc-pVTZ.bas
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load molecule methane.xyz
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load determinants sample.det
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# Option 1 (higher priority compared to option 2)
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%block molecule < methane.xyz
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# Option 2
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%block molecule
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5
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Methane
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C 0.0000 0.0000 0.0000
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H 0.5288 0.1610 0.9359
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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
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%module optimization
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optimize_wave true
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optimize_ci 0
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sr_tau 0.025
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sr_eps 0.001d0
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energy_tol 1.0E-5
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ncore 0
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no_active 0
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nextorb 280 ;
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nblk_max 200
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opt_method sr_n
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multiple_adiag no
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%endmodule
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%module DMC
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tau = 0.04
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# Units can be specified after a number
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etrial = -15 Ha
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%endmodule
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# This is a comment
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