UMRSF energy #114
UMRSF energy #114
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…o_energy_b, bvec_mo, xm, nvec)
VladimirMakhnev
requested review from
Alireza-Lashkaripour,
ConstLike,
Woozino,
karmachoi and
mohsenkor
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Don't create a new directory of inputs. Also delete any input files of GAMESS. Also your OpenQP input files are for ROHF not UHF. |
Alireza-Lashkaripour
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Alireza-Lashkaripour
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Alireza-Lashkaripour
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We also need to add xyz file for ch4 or just add the geo to inputs.
inputs/omrsf-ch4.inp
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| # MRSF-TDDFT/BHHLYP/6-31G* Geom. Opt. of Thymine S1 State | |||
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Please correct the explanation line and match with the inputs setup.
inputs/oumrsf-ch4.coco.inp
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| # MRSF-TDDFT/BHHLYP/6-31G* Geom. Opt. of Thymine S1 State | |||
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Same for here!
inputs/oumrsf-ch4.inp
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| # MRSF-TDDFT/BHHLYP/6-31G* Geom. Opt. of Thymine S1 State | |||
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Same for here.
inputs/umrsf-ch4.coco.inp
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Please remove GAMESS inputs.
inputs/umrsf-ch4.inp
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Please remove this one too.
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Please remove unnecessary spaces between lines.
inputs/omrsf-ch4.inp
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Please remove this input folder and create one in example folders like others or just put your inputs on others folder. Also, please change the name of the inputs (mimicking other excising inputs) to make them more readable and create json file for each one so it can be checked with each run_test.
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The keyword should not be like umrsf=true. |
3 participants
To calculate U-MRSF energy the new input word "umrsf=true" in tdhf was added (see input example).
Jacobi rotations are applied by default.