1@SET RESTART_WFN TRUE 2@SET WFN_FILE He2H-noconstraint-1_0.wfn 3@SET PROJECT_NAME He2H-cdft-state-1a 4@SET WRITE_WFN 1 5@SET CHARGE 1 6@SET WRITE_CUBE FALSE 7@SET XYZFILE He2H.xyz 8 9@SET BECKE_ACTIVE TRUE 10@SET BECKE_FRAGMENT FALSE 11@SET MAX_SCF 5 12! He+ [H He]0 13@SET BECKE_TARGET_1 1.2 14@SET BECKE_STR_1 0.0 15 16@SET BECKE_TARGET_1B 0.8 17@SET BECKE_STR_1B 0.0 18! He0 [H He]+ 19@SET BECKE_TARGET_2 2.4 20@SET BECKE_STR_2 0.0 21 22@SET BECKE_TARGET_2B 2.3 23@SET BECKE_STR_2B 0.0 24 25@SET BECKE_GLOBAL_CUTOFF TRUE 26@SET BECKE_CUTOFF_ELEMENT FALSE 27 28@SET BECKE_ADJUST_SIZE TRUE 29 30@SET BECKE_ATOMIC_CHARGES TRUE 31 32@SET BECKE_CAVITY_CONFINE TRUE 33@SET BECKE_CAVITY_SHAPE VDW 34@SET BECKE_CAVITY_PRINT FALSE 35 36@SET BECKE_SHOULD_SKIP FALSE 37 38@SET BECKE_IN_MEMORY FALSE 39 40&GLOBAL 41 PROJECT ${PROJECT_NAME} 42 RUN_TYPE ENERGY 43 PRINT_LEVEL MEDIUM 44&END GLOBAL 45 46&FORCE_EVAL 47 METHOD QS 48 @SET BECKE_STR ${BECKE_STR_1} 49 @SET BECKE_TARGET ${BECKE_TARGET_1} 50 @include dft-common-params.inc 51 @include subsys.inc 52&END FORCE_EVAL 53