AMS simulation suite installation

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Content

tutorial

1. download

k

2. unzip

tar -zxvf ams-----.bin.tgz

then can move the fodler to /Software

3. install with .sh

add

SCM_TMPDIR=$PWD

to the amsbashrc.sh file,

. /home/yongnanli08/Software/ams2025.102/amsbashrc.sh

/bin can be found in that folder

4. add path to $PATH

remember to add the initialization to ~/.bashrc . /home/yongnanli08/Software/ams2025.102/amsbashrc.sh add this

  • source ~/.bashrc

5. start GUI

amsjobs &

then go back to terminal to create a desktop icon

$AMSBIN/create_linux_icon.sh

6. license

can see a gui with name Get License

  • fill in
    • email
    • SCM ID and password
  • continue

if receive notification that

  • folder is not rewritable, install license manually
    • switch to root, copy license file to installation path
    • rename as license.txt
      • if needed, sudo chmod 777 license.txt

then restart PC

7. use

when use, go to your directory then

amsjob &

=====

ADF

how to choose basis set

see SZ < DZ < DZP < TZP < TZ2P < TZ2P+ < ET/ET-pVQZ < ZORA/QZ4P

single < double < triple < even tempered < quadra

ZORA should be default (in relativity)

frozen core

in general recommend to use, in particular including heavier atoms

invoking the frozen core approximation, error is smaller than using higher quality basis set

dybrid functional with frozen core may cause error

but for accurate results of properties like nuclear dipole hyperfine interactions (ESR), nuclear quadrupole coupling constants, chemical shift (NMR), all electron basis set are needed