1@SET RESTART_WFN TRUE 2@SET WFN_FILE_1 He2-cdft-alphabeta-diag-1-1_0.wfn 3@SET WFN_FILE_2 He2-cdft-alphabeta-diag-2-1_0.wfn 4@SET PROJECT_NAME He2-mixed-cdft-alphabeta-diag-1 5@SET NAME ${PROJECT_NAME} 6 7@SET WRITE_WFN 0 8@SET CHARGE 1 9@SET WRITE_CUBE FALSE 10@SET XYZFILE He2.xyz 11 12@SET BECKE_ACTIVE TRUE 13@SET BECKE_FRAGMENT FALSE 14@SET MAX_SCF 200 15! He+ H 16@SET BECKE_TARGET_1 0.0 17@SET BECKE_STR_1 -0.430774801634 18@SET BECKE_TARGET_1_2 1.0 19@SET BECKE_STR_1_2 -90.000002664862 20! He H+ 21@SET BECKE_TARGET_2 0.0 22@SET BECKE_STR_2 0.430774801634 23@SET BECKE_TARGET_2_2 -1.0 24@SET BECKE_STR_2_2 89.999997335137 25 26@SET BECKE_GLOBAL_CUTOFF TRUE 27@SET BECKE_CUTOFF_ELEMENT FALSE 28 29@SET BECKE_ADJUST_SIZE FALSE 30 31@SET BECKE_ATOMIC_CHARGES TRUE 32 33@SET BECKE_CAVITY_CONFINE TRUE 34@SET BECKE_CAVITY_SHAPE VDW 35@SET BECKE_CAVITY_PRINT FALSE 36 37@SET BECKE_SHOULD_SKIP TRUE 38 39@SET BECKE_IN_MEMORY TRUE 40 41@SET NGROUPS 1 42 43@SET OPTIMIZER NEWTON 44@SET JACOBIAN_TYPE FD1 45@SET JACOBIAN_FREQ_1 2 46@SET JACOBIAN_FREQ_2 1 47@SET BROYDEN_TYPE BT1 48 49@SET RESTART_JACOBIAN TRUE 50@SET JACOB_VEC1 +120000000.0 51@SET JACOB_VEC2 0.0 52@SET JACOB_VEC3 0.0 53@SET JACOB_VEC4 -90.0 54 55&GLOBAL 56 PROJECT ${PROJECT_NAME} 57 RUN_TYPE ENERGY 58 PRINT_LEVEL MEDIUM 59&END GLOBAL 60 61&MULTIPLE_FORCE_EVALS 62 FORCE_EVAL_ORDER 2 3 63 MULTIPLE_SUBSYS F 64&END 65 66&FORCE_EVAL 67 METHOD MIXED 68 &MIXED 69 MIXING_TYPE MIXED_CDFT 70 NGROUPS ${NGROUPS} 71 &MIXED_CDFT 72 LAMBDA 1.0 73 COUPLING 1 74 LOWDIN TRUE 75 ! Threshold for determining which MOs to include in coupling calculation 76 EPS_OCCUPIED 1.0E-2 77 ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs 78 ! because it allows nearly orthogonal MOs to be removed from the coupling calculation 79 ! (i.e. we calculate the pseudoinverse) 80 EPS_SVD 1.0E-8 81 ! By default, MOs get scaled with occupation numbers before coupling calculation 82 ! SCALE_WITH_OCCUPATION_NUMBERS FALSE 83 &PRINT 84 &PROGRAM_RUN_INFO 85 ! Print MO overlap eigenvalues/singular values 86 ! Useful for determing how changing the values of EPS_OCCUPIED/SVD 87 ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap 88 MO_OVERLAP_EIGENVALUES 89 &END 90 &END PRINT 91 &END MIXED_CDFT 92 &PRINT 93 &PROGRAM_RUN_INFO 94 &END 95 &END PRINT 96 &END MIXED 97 @include subsys.inc 98&END FORCE_EVAL 99 100&FORCE_EVAL 101 METHOD QS 102 @SET BECKE_STR ${BECKE_STR_1} 103 @SET BECKE_STR2 ${BECKE_STR_1_2} 104 @SET BECKE_TARGET ${BECKE_TARGET_1} 105 @SET BECKE_TARGET2 ${BECKE_TARGET_1_2} 106 @SET PROJECT_NAME ${NAME}-state1 107 @SET WFN_FILE ${WFN_FILE_1} 108 @include dft-common-params-alphabeta.inc 109&END FORCE_EVAL 110 111 112&FORCE_EVAL 113 METHOD QS 114 @SET BECKE_STR ${BECKE_STR_2} 115 @SET BECKE_STR2 ${BECKE_STR_2_2} 116 @SET BECKE_TARGET ${BECKE_TARGET_2} 117 @SET BECKE_TARGET2 ${BECKE_TARGET_2_2} 118 @SET PROJECT_NAME ${NAME}-state2 119 @SET WFN_FILE ${WFN_FILE_2} 120 @include dft-common-params-alphabeta.inc 121&END FORCE_EVAL 122