| Thread Title |
Replies |
Views |
Last Action |
Error: geom_verify_coords failed
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0 |
1515 |
Apr 29th 2:28 pm
Zahrt |
Making movies with rasmolmovie
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1 |
1272 |
Apr 25th 12:00 pm
Edoapra |
Raman and vibrational modes
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1 |
1489 |
Apr 25th 11:52 am
Edoapra |
How to read the eigenvalues from the output?
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0 |
1001 |
Apr 24th 10:01 pm
Raul l |
Performance of NWCHEM-6.5
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0 |
821 |
Apr 21st 9:44 pm
Makhyoun |
Expectation value of S2
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0 |
1360 |
Apr 15th 7:26 am
Rasmus |
Non-convergence of iterative solution of linear equations ("lkain: not converged")
|
4 |
1060 |
Apr 11th 2:33 am
Logsdail |
MCSCF problem (cannot create CI vector)
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0 |
953 |
Apr 3rd 7:15 pm
Nesquik91 |
CCSD geometry optimization on the BSSE corrected surface!
|
7 |
1610 |
Apr 1st 9:17 am
Chemje |
error running nwchem_openmpi in parallel
|
2 |
10129 |
Mar 31st 1:34 am
Rasmus |
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
|
3 |
10036 |
Mar 30th 1:19 pm
Edoapra |
Excited state geometry optimization
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0 |
898 |
Mar 25th 1:19 pm
Amir physicalchemist |
Frequency problem!!!!!!!!!!!
|
1 |
1171 |
Mar 24th 10:07 am
Sean |
Concatenating input files changes the Electron Transfer Coupling Energy
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0 |
1013 |
Mar 21st 11:10 am
Tkemper |
Minnesota density functionals crash w/NWXC and shielding properties
|
1 |
2179 |
Mar 16th 6:43 pm
Edoapra |
Problem with numerical frequency calculation
|
2 |
2622 |
Mar 16th 2:56 pm
Olanky |
XC functionals in PSPW
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0 |
897 |
Mar 16th 1:16 pm
Godzilla |
Copper calculation with ECP
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0 |
1169 |
Mar 16th 12:49 pm
Godzilla |
problem in calculating mulliken charge
|
1 |
1720 |
Mar 15th 8:36 am
Sean |
ZORA fails with external point charges
|
1 |
1213 |
Mar 4th 12:24 pm
Edoapra |
Car-Parrinello MD calculation problem
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0 |
1064 |
Mar 4th 6:00 am
Amir physicalchemist |
quickest way to generate mm charges?
|
1 |
1512 |
Mar 1st 5:14 pm
Tjerk |
prepare error
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1 |
1058 |
Mar 1st 5:10 pm
Tjerk |
md error
|
1 |
1157 |
Mar 1st 5:08 pm
Tjerk |
segmentation fault running md example
|
1 |
1139 |
Mar 1st 5:05 pm
Tjerk |