diff --git a/output/be_b3lyp.inp b/output/be_b3lyp.inp new file mode 100644 index 0000000..d7ac0ec --- /dev/null +++ b/output/be_b3lyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end diff --git a/output/be_bhhlyp.inp b/output/be_bhhlyp.inp new file mode 100644 index 0000000..f73dc50 --- /dev/null +++ b/output/be_bhhlyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = BHHLYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end diff --git a/output/be_blyp.inp b/output/be_blyp.inp new file mode 100644 index 0000000..d4d5c1c --- /dev/null +++ b/output/be_blyp.inp @@ -0,0 +1,23 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +$end