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resp
A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
BSD 3-Clause "New" or "Revised" License
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RESPs from wavefunctions
#21
mireklzicar
closed
7 months ago
6
Restrain equation is probably incorrect
#20
UnWaDo
closed
2 years ago
3
runtime error when test
#19
XiaoboLinlin
closed
2 years ago
5
Very different converged charges with different basis sets.
#18
pwborthwick
closed
3 years ago
3
Conda installation fails on example
#17
rsdefever
closed
3 years ago
5
stage2_helper failed when molecule contained atom 'Cl' or 'Br'
#16
kexul
opened
4 years ago
1
example can't run
#15
kexul
closed
4 years ago
2
update multi-conformation fit and stage-two atoms
#14
alenaizan
closed
5 years ago
1
Different algorithm for charge equivalencing
#13
alenaizan
closed
5 years ago
1
Improve second stage atom determination
#12
alenaizan
closed
5 years ago
1
Add another example
#11
alenaizan
closed
5 years ago
1
Add examples on 3 molecules and on adding charge constraints
#10
alenaizan
closed
5 years ago
1
Update driver.py
#9
loriab
closed
5 years ago
1
Improve printing
#8
alenaizan
closed
5 years ago
1
update travis build
#7
alenaizan
closed
5 years ago
1
A few changes
#6
alenaizan
closed
5 years ago
1
install RESP plugin
#5
qasimpars
closed
5 years ago
4
Question
#4
metma99
closed
5 years ago
2
Allows for passing of psi4 options
#3
alenaizan
closed
6 years ago
1
qcdb
#2
alenaizan
closed
5 years ago
1
some clean up
#1
alenaizan
closed
6 years ago
2