Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
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Edoapra
Problem with number of atoms in BSSE DFT calculations
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converged movecs and number of parallel processes
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Bug during b3lyp optimization
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Docker container for nwchem.
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B3LYP-D3(BJ) support for X atoms
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Statics
vrange nnbf - Out of memory events?
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problem about the setting temperature in car parrinello iteration
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running ccsd(t) yields ccsd_t communication error
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restart tce ccsd(t) geometry optimization
 1 1556 Sep 21st 3:16 pm
Jhammond
2emet and initial wf from DFT
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Jhammond
NWChem suddenly started to crash with SIGSEGV.
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Jhammond
"ccsd_t: MA error sgl"
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Jhammond
generation of log file
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Sean
how to fix cookie missing error-nwchem_6.0
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Selected CI from a previous MCSCF computation error - 2
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Himadride
"rtdb_open old failed" on BG/Q when old rtdb file exists
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Edoapra
Selected CI from a previous MCSCF computation error
 0 785 Aug 25th 9:53 pm
Himadride
"shm_create" problem running on parallel nodes
 10 1207 Aug 16th 6:29 am
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Error in IR calculation
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Edoapra
incosistent DFT energies
 2 974 Aug 10th 5:48 am
Afdemoura
trouble with M06-2X
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DPLOT errors, movecs question
 3 1658 Jul 28th 12:36 pm
Sean
How to calculate polarizability
 4 1909 Jul 27th 5:14 pm
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running Nwchem in parallel
 4 1869 Jul 27th 9:55 am
Neo

Forum >> NWChem's corner >> Running NWChem
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