General Topics


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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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rodft, frequency calculation
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Edoapra
MP2 density in gaussian cube format
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Convergence issues with DFT
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Reproducibility issue with SODFT
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excited state electron densities from RT TDDFT
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How to calculate electron transfer matrix element Vrp?
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nwchem ESP: RMSD KJ/mol and % RMSD:
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band structure
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CCSD(T) error doublet state
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Unit of DFT energy calculation
 3 6817 May 22nd 4:56 am
Neo
HOMO-LUMO gap and energy
 2 3427 May 20th 9:37 am
Liuyun
rtdbget failed, error occured in runtime database
 5 1967 May 16th 11:51 am
Aggie2015
dft calculation yet output with no exchange-correlation energy?!
 4 1792 May 1st 1:03 pm
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TPSS-D3 optimization not converging
 2 1943 Apr 30th 2:58 pm
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dft calculation with fractional nuclear charge failed
 3 1885 Apr 29th 10:59 pm
Bsmile
how to enhance Mulliken output format --- printing more sig digits?
 2 1795 Apr 29th 9:36 am
Bsmile
Can we just request only PBE calculation instead of PBE0?
 1 1986 Apr 28th 10:54 am
Edoapra
How to solve the scf energy slowly
 1 1500 Apr 27th 6:58 am
Tfliu
task gradient failed
 3 2115 Apr 25th 2:22 pm
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How to calculate the free energy from the nwchem output file
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calculate potential energy of atoms
 1 1762 Apr 24th 9:47 am
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task_gradient failed
 1 2019 Apr 23rd 3:55 pm
Edoapra
B2-LYP
 3 1906 Apr 20th 7:51 am
P99
Lowdin population analysis in CCSD calculation
 0 1446 Apr 18th 7:55 am
Mahbub03

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