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Following updates are required for the installation guide page (https://quick-docs.readthedocs.io/en/21.3.0/installation-guide.html).

1. Update list of compatible compilers
2. Tested GPUs should include the following: A100, RTX2080Ti, RTX8000, RTX6000, RTX2080, T4, V100, TitanV, P100, M40, GTX1080, K80 and K40.
3. Installation with CMake build system should be added
4. Full test option has to be mentioned in the testing section

Hi,
I am trying to run a qm/mm calculation with the amber/quick interface.
##########
&cntrl
imin=0, irest=1, ntx=5,
nstlim=1000, dt=0.001,
ntpr=10, ntwx=10, ioutfm=1, ntwr=100,
ntf = 2, ntc = 2, tol = 0.0000005,
ntb=0, cut=10,
ntt=1, tautp=4.0, temp0=300.0,
ifqnt=1,
/
&qmmm
iqmatoms=:32
qmcharge=1,
qmshake=0,
qmcut=10,
qm_theory = 'extern',
printdipole=1,
writepdb=1,
qm_pme=1,
qm_ewald = 0,
/
&quick
method='PBE0',
basis='6-31+G*',
executable='quick.cuda',
/
``
###########
It seems that quick binaries cannot see the basis set files, and I got these errors:
#######
| Error: basis_link file is not accessible.

Check if QUICK_BASIS environment variable is set.
###############

I attempted to set up environmental variable in the &quick section in the sander qm/mm file, but in vain ?

Any clue?

Thanks,
Marawan

The tutorial doesnt contain any information about HF/DFT calculations in the presence of external point charges. This should be included.

User manual page (https://quick-docs.readthedocs.io/en/21.3.0/user-manual.html) should be updated with following information.

1. New density functionals
2. New basis sets
3. SCF convergence cutoff as 1.0E-6
4. New keywords users can use in the input file
5. Add libxc library version used in QUICK, and add the correct link to manual version

Known issues page (https://quick-docs.readthedocs.io/en/21.3.0/known-issues.html) contains outdated information. This must be cleaned up.