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Guests - post installation problem "0:0:ga_orthog: hard zero:: 1 and ARMCI DASSERT fail. armci.c:ARMCI_Error

Bots/Crawler - search

Guests - Compiling on Cray XE6/XE7

Guests -

Guests - search

Guests - Generating sigma profiles from COSMO calculations

Guests - Is extraction of dipole moments from real-time TDDFT a Python command?

Guests - Compiling NWCHEM on Centos6.1 openmpi1.6 ifort icc

Guests - Difference for functional with dispersion correction between NWCHEM 6.1 and 6.3

Guests - 4c integrals

Guests - Fail to converge

Guests - NWCHEM Cannot Run On the Environment Although It Is Built

Guests - Output XYZ file

Guests - MemRegister error

Guests - USE_MPIF4=y

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Guests - search

Guests - Armci error 260 cond:0

Guests - Converting MD trajectories from NWChem to anything VMD can read.

Guests - Error with pre-processing nwchem.F

Guests - nfreq failed in task raman

Guests - what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"

Guests - Plotting an orbital with band_dplot

Guests - Which input making software can create internals?

Guests - Negative Reactants/Products overlap

Guests - Errors when calculating the frequencies

Guests - Fail to converge

Guests - MA fatal error: MA_sizeof: invalid datatype: 343597384693

Guests - search

Guests - One electron overlap integrals

Guests - Problems with Resonance Raman Calculation

Guests - CR-EOMCCSD(T) correction question

Guests - QM region input

Guests - Running Parallel NWChem on Linux Workstation

Guests - Is extraction of dipole moments from real-time TDDFT a Python command?

Guests - Job Stopped

Guests - 'noautoz'

Guests - unknown field hyperbolic

Guests - charges embedding

Guests - Problem with numerical frequency calculation

Guests - Confused about someting in the cdft_newt subroutine

Guests - Contribution of one atom in specific MO

Guests - ECCE launches five processes per job: hitting ulimit.

Guests - Bond Dissociation Energy

Guests - NWChem 6.6/CentOS 7 compile fails

Guests - How to visualize the trjactory generated by NWChem

Guests - problem with task scf

Guests - Raman plot point number

Guests - NWChem 6.6 and OS X El Capitan

Guests - Periodic Boundary Condition

Guests - Trouble compiling NWChem with CUDA enabled

Guests - Convergence problems with Au cluster

Guests - Building NWChem 6.1 with Intel 11.1 and Openmpi 1.6 on a IB cluster running CentOS 6.2

Guests - libtool & link problem

Guests - Euler propagator in rt_tddft

Guests - Printing MO integrals from MP2?

Guests - bas_tag_lib: tag does not refer to an atom

Guests - Conformational Space Travel in NWCHEM

Guests - DNTMC

Guests - Orbitals of a molecule enclosed by charged points

Guests - undocumented: DFT virtual spectrum vspec

Guests - MA fatal error: MA_sizeof: invalid datatype

Guests - Imported python modules can't call nwchem functions

Guests - The "CONSTRAINT FAILURE" error in QM/MM CPMD

Guests - Grid integrated density problem

Guests - Instructions to build with OpenMPI are outdated

Guests - 10 QA tests failed using downloaded binaries

Guests - Compiling NWChem on Cygwin

Guests - Error Reading d-aug-cc-pvdz

Guests - running ccsd(t) yields ccsd_t communication error

Guests - Install Issues on Windows 10

Guests - Running COSMO for acetone as the solvent

Guests - SFT SCF Convergence Issues

Guests - Multiple errors running NWChem 6.5 on Intel Xeon

Guests - 6.1.1 MPI build runs great, but only on 1 node

Guests - Velocity units geometry

Guests - point charges

Guests - Problems compiling nwchem with openSUSE, gcc, openmpi

Guests - An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10

Guests - 2d Materials

Guests - How to use ARMCI_NETWORK for NWChem 6.3 on SGI ICE X

Guests - QMMM with solvents other than water

Guests - QMMM without MM - ab initio MD

Guests - Symmetry fudging

Guests - Compiling NWChem

Guests - Problem compiling on Mac OS 10.13

Guests - MPIRUN after Ubuntu install from sudo apt install nwchem

Guests - can we have pseudopotentials with atomic basis sets

Guests - simple installation fail

Guests - General Topics

Guests - TDDFT Excited State Mulliken Charge

Guests - Documentation for old versions of NWChem

Guests - Estimation of Nuclear Overhauser Effect Limit

Guests - Understanding Numerical Gradients with TD-DFT

Guests - Compiling NWChem

Guests - nwpw optimization wrong

Guests - use maintenance versions (6.6.1, 6.6.2) for critical patches

Bots/Crawler - A question of car-parrinello dynamics

Guests - NWChem 6.6/CentOS 7 compile fails

Guests - Curious about specifying amount of memory for MPI.

Guests - GNU make 3.82 issue

Guests - CCSD(T) - error for scandium (quartet) energy calculation

Guests - General Topics

Guests - undocumented: DFT virtual spectrum vspec

Guests - User-friendly softwares for NWChem?

Guests - Energy decomposition analysis

Guests - CIS frequencies runs crash with "failed to read isroots"

Guests - Problems with Resonance Raman Calculation

Guests - QMMM

Guests - Using Tau Profiler with Intel fortran

Guests - Rotation Entropy for non-Abelian point group sym and CC-methods.

Guests - Bizarre behavior in QMMM optimization

Guests - Atoms Are Too Close, Please Check your Geometry Input

Guests - Error Running CPHF Module

Guests - Compilation problem using Intel 2013 compiler

Guests - DFT-D in Nwchem

Guests - Nwchem 6.3 running in Parallel

Guests - Changing to a build system

Guests - FREEZE atomic

Guests - linear response TDDFT calculations

Guests - Problems with CDFT and Becke populations (NWChem 6.6)

Guests - odd DFT-BSSE energy output...

Guests - An error in the ANO-RCC/Sb basis functions

Guests - 6.1.1 MPI build runs great, but only on 1 node

Guests - problem encountered when running prepare

Guests - A SEGMENT FILE COULD NOT BE FOUND FOR spce

Guests - Running NWChem

Guests - Compiling NWChem fails on Ubuntu 16.04

Guests - rt-TDDFT and OCCUP

Guests - cgmin and occup

Guests - NWChem's corner

Bots/Crawler - search

Guests - Restarting CCSDT?

Guests - Restarting CCSDT?

Bots/Crawler - xdm and total energy

Bots/Crawler -

Bots/Crawler - Errors when calculating the frequencies

Bots/Crawler -

Bots/Crawler - segmentation fault--running small test case, compiled with gfortran

Bots/Crawler - pnga_create_config:ga_set_data:wrong dimension specified

Bots/Crawler - Running Parallel NWChem on Linux Workstation

Bots/Crawler - Output file Analysis

Guests - NMR NICS

Guests - When memory is not enough

Bots/Crawler - Compilation on Mac OS X

Guests - NMR NICS


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