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Ricky Kendall 1998-09-22 23:25:49 +00:00
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INSTALL
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Guide to Installing NWChem
==========================
$Id: INSTALL,v 1.12 1998-09-22 23:09:06 d3e129 Exp $
$Id: INSTALL,v 1.13 1998-09-22 23:24:45 d3e129 Exp $
DO THESE STEPS IN ORDER OR THE BUILD WILL FAIL
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modules. Choose one or more from
Name Description
-----------------------------------------
-------------------------------------------------
all Everything
qm All quantum mechanics modules
argos MD only build
- - - - - - - - - - - - - - - - - - - - - - - - -
If you are familiar with building NWChem you
can be more selective with the modules you
really nead. If you are a novice at this then
use only one of the three above!
- - - - - - - - - - - - - - - - - - - - - - - - -
ddscf RHF and UHF SCF energies
nwdft DFT energies
gradients SCF gradients
dftgrad DFT gradients
stepper Geometry optimization
stepper Geometry optimization with stepper
driver Geometry optimization with driver
moints 4-index
rimp2 RI-MP2
ccsd CCSD & CCSD(T)
property Properties analysis
-----------------------------------------
-------------------------------------------------
To configure to build everything use the command