%module general title "This is a sample input file." pool ./pool basis cc-pVTZ %endmodule # Include another input file %include global.inp # load the data files using "load" construct load basis cc-pVTZ.bas load molecule methane.xyz load determinants sample.det # Option 1 (higher priority compared to option 2) %block molecule < methane.xyz # Option 2 %block molecule 5 Methane C 0.0000 0.0000 0.0000 H 0.5288 0.1610 0.9359 H 0.2051 0.8240 -0.6786 H 0.3345 -0.9314 -0.4496 H -1.0685 -0.0537 0.1921 %endblock %module optimization optimize_wave true optimize_ci 0 sr_tau 0.025 sr_eps 0.001d0 energy_tol 1.0E-5 ncore 0 no_active 0 nextorb 280 ; nblk_max 200 opt_method sr_n multiple_adiag no %endmodule %module DMC tau = 0.04 # Units can be specified after a number etrial = -15 Ha %endmodule # This is a comment