Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1492 Dec 14th 2:51 pm
Edoapra

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Another Raman question - WARNING: CPKS procedure is NOT converged
Started By : Alarcj
0 571 Apr 29th 5:44 pm
Alarcj
bad gga
Started By : Godzilla
0 472 Apr 29th 4:38 pm
Godzilla
Error: geom_verify_coords failed
Started By : Zahrt
0 937 Apr 29th 2:28 pm
Zahrt
Making movies with rasmolmovie
Started By : Alarcj
1 904 Apr 25th 12:00 pm
Edoapra
Raman and vibrational modes
Started By : Alarcj
1 923 Apr 25th 11:52 am
Edoapra
How to read the eigenvalues from the output?
Started By : Raul l
0 596 Apr 24th 10:01 pm
Raul l
Performance of NWCHEM-6.5
Started By : Makhyoun
0 564 Apr 21st 9:44 pm
Makhyoun
Expectation value of S2
Started By : Rasmus
0 966 Apr 15th 7:26 am
Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 767 Apr 11th 2:33 am
Logsdail
MCSCF problem (cannot create CI vector)
Started By : Nesquik91
0 615 Apr 3rd 7:15 pm
Nesquik91
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 1041 Apr 1st 9:17 am
Chemje
error running nwchem_openmpi in parallel
Started By : Rasmus
2 6707 Mar 31st 1:34 am
Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
Started By : Satvinder singh
3 4873 Mar 30th 1:19 pm
Edoapra
Excited state geometry optimization
Started By : Amir physicalchemist
0 645 Mar 25th 1:19 pm
Amir physicalchemist
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 772 Mar 24th 10:07 am
Sean
Concatenating input files changes the Electron Transfer Coupling Energy
Started By : Tkemper
0 742 Mar 21st 11:10 am
Tkemper
Minnesota density functionals crash w/NWXC and shielding properties
Started By : Mernst
1 1810 Mar 16th 6:43 pm
Edoapra
Problem with numerical frequency calculation
Started By : Olanky
2 1325 Mar 16th 2:56 pm
Olanky
XC functionals in PSPW
Started By : Godzilla
0 618 Mar 16th 1:16 pm
Godzilla
Copper calculation with ECP
Started By : Godzilla
0 842 Mar 16th 12:49 pm
Godzilla
problem in calculating mulliken charge
Started By : Zhenjiang
1 1067 Mar 15th 8:36 am
Sean
ZORA fails with external point charges
Started By : Jacekj
1 895 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
Started By : Amir physicalchemist
0 707 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
Started By : Yahcen
1 1217 Mar 1st 5:14 pm
Tjerk
prepare error
Started By : Bme
1 741 Mar 1st 5:10 pm
Tjerk

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