Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 270 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Performance of NWCHEM-6.5
Started By : Makhyoun
0 414 Apr 21st 8:44 pm
Makhyoun
Expectation value of S2
Started By : Rasmus
0 674 Apr 15th 6:26 am
Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 600 Apr 11th 1:33 am
Logsdail
MCSCF problem (cannot create CI vector)
Started By : Nesquik91
0 481 Apr 3rd 6:15 pm
Nesquik91
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 743 Apr 1st 8:17 am
Chemje
error running nwchem_openmpi in parallel
Started By : Rasmus
2 4335 Mar 31st 12:34 am
Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
Started By : Satvinder singh
3 3195 Mar 30th 12:19 pm
Edoapra
Excited state geometry optimization
Started By : Amir physicalchemist
0 486 Mar 25th 12:19 pm
Amir physicalchemist
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 560 Mar 24th 9:07 am
Sean
Concatenating input files changes the Electron Transfer Coupling Energy
Started By : Tkemper
0 534 Mar 21st 10:10 am
Tkemper
Minnesota density functionals crash w/NWXC and shielding properties
Started By : Mernst
1 1598 Mar 16th 5:43 pm
Edoapra
Problem with numerical frequency calculation
Started By : Olanky
2 827 Mar 16th 1:56 pm
Olanky
XC functionals in PSPW
Started By : Godzilla
0 410 Mar 16th 12:16 pm
Godzilla
Copper calculation with ECP
Started By : Godzilla
0 559 Mar 16th 11:49 am
Godzilla
problem in calculating mulliken charge
Started By : Zhenjiang
1 738 Mar 15th 7:36 am
Sean
ZORA fails with external point charges
Started By : Jacekj
1 676 Mar 4th 11:24 am
Edoapra
Car-Parrinello MD calculation problem
Started By : Amir physicalchemist
0 538 Mar 4th 5:00 am
Amir physicalchemist
quickest way to generate mm charges?
Started By : Yahcen
1 984 Mar 1st 4:14 pm
Tjerk
prepare error
Started By : Bme
1 543 Mar 1st 4:10 pm
Tjerk
md error
Started By : Lorenzodona
1 688 Mar 1st 4:08 pm
Tjerk
segmentation fault running md example
Started By : Lorenzodona
1 634 Mar 1st 4:05 pm
Tjerk
Probllems with MD module
Started By : Anastasia.phys
1 704 Mar 1st 4:02 pm
Tjerk
module Analyze
Started By : Anastasia.phys
1 662 Mar 1st 3:46 pm
Tjerk
Problems with frequency calculations
Started By : Rasmus
1 682 Feb 29th 9:12 am
Sean
Segmentation Fault
Started By : Bikash
6 1062 Feb 26th 5:37 pm
Bikash

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