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Replies |
Views |
Last Action |
orbital energy for pspw calculations
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0 |
1023 |
Jun 3rd 2:15 pm Xw213 |
Problem with frozen atoms
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1 |
1395 |
May 31st 9:45 am Bylaska |
HF1D: Insufficient scratch space
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2 |
1246 |
May 13th 6:17 am Logsdail |
Spin-orbit parameters
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0 |
820 |
May 6th 12:15 pm SP |
Bismuth's CRENBL ECP potential do not match with people-clarkson website.
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0 |
693 |
May 2nd 2:39 pm SP |
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed
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2 |
1156 |
Apr 29th 5:47 pm Alarcj |
Another Raman question - WARNING: CPKS procedure is NOT converged
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0 |
962 |
Apr 29th 5:44 pm Alarcj |
bad gga
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0 |
796 |
Apr 29th 4:38 pm Godzilla |
Error: geom_verify_coords failed
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0 |
1610 |
Apr 29th 2:28 pm Zahrt |
Making movies with rasmolmovie
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1 |
1345 |
Apr 25th 12:00 pm Edoapra |
Raman and vibrational modes
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1 |
1567 |
Apr 25th 11:52 am Edoapra |
How to read the eigenvalues from the output?
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0 |
1084 |
Apr 24th 10:01 pm Raul l |
Performance of NWCHEM-6.5
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0 |
882 |
Apr 21st 9:44 pm Makhyoun |
Expectation value of S2
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0 |
1417 |
Apr 15th 7:26 am Rasmus |
Non-convergence of iterative solution of linear equations ("lkain: not converged")
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4 |
1109 |
Apr 11th 2:33 am Logsdail |
MCSCF problem (cannot create CI vector)
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0 |
1019 |
Apr 3rd 7:15 pm Nesquik91 |
CCSD geometry optimization on the BSSE corrected surface!
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7 |
1675 |
Apr 1st 9:17 am Chemje |
error running nwchem_openmpi in parallel
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2 |
10333 |
Mar 31st 1:34 am Rasmus |
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
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3 |
10627 |
Mar 30th 1:19 pm Edoapra |
Excited state geometry optimization
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0 |
963 |
Mar 25th 1:19 pm Amir physicalchemist |
Frequency problem!!!!!!!!!!!
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1 |
1238 |
Mar 24th 10:07 am Sean |
Concatenating input files changes the Electron Transfer Coupling Energy
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0 |
1059 |
Mar 21st 11:10 am Tkemper |
Minnesota density functionals crash w/NWXC and shielding properties
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1 |
2242 |
Mar 16th 6:43 pm Edoapra |
Problem with numerical frequency calculation
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2 |
2774 |
Mar 16th 2:56 pm Olanky |
XC functionals in PSPW
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0 |
970 |
Mar 16th 1:16 pm Godzilla |