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Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582)
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,54 @@ | ||
&GLOBAL | ||
PROJECT O2 | ||
RUN_TYPE ENERGY | ||
PRINT_LEVEL MEDIUM | ||
&END GLOBAL | ||
&FORCE_EVAL | ||
METHOD Quickstep | ||
&DFT | ||
BASIS_SET_FILE_NAME GTH_BASIS_SETS | ||
POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
MULTIP 3 | ||
ROKS | ||
&LOW_SPIN_ROKS | ||
! Singlet: E(s) = E(t) - 2*E(t) + 2*E(m) = 2*E(m) - E(t) | ||
ENERGY_SCALING -2.0 2.0 | ||
SPIN_CONFIGURATION 1 1 ! (t) | ||
SPIN_CONFIGURATION 1 2 ! (m) | ||
&END | ||
&MGRID | ||
CUTOFF 280 | ||
&END MGRID | ||
&QS | ||
&END QS | ||
&SCF | ||
SCF_GUESS ATOMIC | ||
EPS_SCF 1.0E-6 | ||
MAX_SCF 10 | ||
&OT | ||
ROTATION | ||
&END | ||
&OUTER_SCF | ||
EPS_SCF 1.0E-6 | ||
MAX_SCF 1 | ||
&END | ||
&END SCF | ||
&XC | ||
&XC_FUNCTIONAL PBE0 | ||
&END XC_FUNCTIONAL | ||
&END XC | ||
&END DFT | ||
&SUBSYS | ||
&CELL | ||
ABC 4.0 4.0 6.0 | ||
&END CELL | ||
&KIND O | ||
BASIS_SET DZVP-GTH | ||
POTENTIAL GTH-PADE-q6 | ||
&END KIND | ||
&COORD | ||
O 0.000000 0.000000 0.608000 | ||
O 0.000000 0.000000 -0.608000 | ||
&END COORD | ||
&END SUBSYS | ||
&END FORCE_EVAL |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,2 +1,5 @@ | ||
O2.inp 1 2e-13 -31.43642997434278 | ||
O2.inp 1 1e-12 -31.38777641185785 | ||
O2_pbe0.inp 1 1e-12 -31.93896892726076 | ||
ch2o_rs.inp 1 2e-08 -22.5843713873 | ||
ch2o_hf.inp 1 2e-08 -22.0854638839 | ||
#EOF |
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