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RI HFX: converge regtests with a tighter EPS_SCF
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -15,7 +15,7 @@ | |
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 100 | ||
| EPS_SCF 1.0E-06 | ||
| EPS_SCF 1.0E-07 | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL NONE | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -15,7 +15,7 @@ | |
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 100 | ||
| EPS_SCF 1.0E-06 | ||
| EPS_SCF 1.0E-07 | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL NONE | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -20,7 +20,7 @@ | |
| PSOLVER MT | ||
| &END | ||
| &SCF | ||
| EPS_SCF 1.0E-06 | ||
| EPS_SCF 1.0E-07 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 50 | ||
| &OT ON | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -16,7 +16,7 @@ | |
| PSOLVER MT | ||
| &END | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| EPS_SCF 1.0E-7 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 50 | ||
| &OT | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -16,7 +16,7 @@ | |
| PSOLVER MT | ||
| &END | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| EPS_SCF 1.0E-7 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 50 | ||
| &OT | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -13,7 +13,7 @@ | |
| EPS_DEFAULT 1.0E-12 | ||
| &END QS | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| EPS_SCF 1.0E-7 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 15 | ||
| &OT ON | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,10 +1,10 @@ | ||
| H2O-hfx-coulomb.inp 1 1.0E-12 -75.93799524357043 | ||
| H2O-hfx-identity.inp 1 1.0E-12 -75.85187159468984 | ||
| H2O-hfx-coulomb.inp 1 1.0E-12 -75.93799524358548 | ||
| H2O-hfx-identity.inp 1 1.0E-12 -75.85187159469186 | ||
| H2O-hfx-periodic-ri-truncated.inp 1 1.0E-12 -66.83226303451153 | ||
| H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15358900494054 | ||
| CH-hfx-ri-mo.inp 1 1.0E-12 -37.91967383839648 | ||
| CH-hfx-ri-rho.inp 1 1.0E-12 -38.26006228356541 | ||
| CH-hfx-ri-rho-id.inp 1 1.0E-12 -38.19828811820535 | ||
| CH-hfx-ri-rho.inp 1 1.0E-12 -38.26006228356700 | ||
| CH-hfx-ri-rho-id.inp 1 1.0E-12 -38.19856207132993 | ||
| CH3-ADMM.inp 1 1.0E-12 -7.36918928540100 | ||
| CH3-hfx-converged.inp 1 1.0E-12 -7.21317273070316 | ||
| Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949205512 | ||
| CH3-hfx-converged.inp 1 1.0E-12 -7.21317273072467 | ||
| Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.82989949221326 |