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豆粑粑 Install ORCA on Mac Mojave

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发表于 2018-12-25 10:06:29 | 显示全部楼层 |阅读模式
本帖最后由 meatball1982 于 2018-12-25 10:08 编辑

I installed  ORCA 4.1 with openmpi 4.0.

download mac version ORCA on

https://orcaforum.kofo.mpg.de/app.php/portal

orca_4_1_0_macosx_openmpi313.tar.xz

untar  this file, put it to
/Users/yourname/WhereYouPutYourORCA/
Here  on my mac
/User/liyan/softs/


brew install openmpi


this will install gcc,bla,bla,bla.....
install_openmpi.png


then use the fullpath to run orca
/Users/yourname/WhereYouPutYourORCA/orca_4_1_0_macosx_openmpi313/orca test.inp &


test.inp
  1. !BLYP def2-SVP noautostart miniprint pal4
  2. * xyz 0 1
  3. C                  0.00000000    0.00000000   -0.56221066
  4. H                  0.00000000   -0.92444767   -1.10110537
  5. H                 -0.00000000    0.92444767   -1.10110537
  6. O                  0.00000000    0.00000000    0.69618930
  7. *

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here, pal4 means 4 cores to run orca.

If you got problem with this install process. contact me.
Though I am a newbee on mac OS myself.

meatball1982@163.com


Acknowledgement:
http://bbs.keinsci.com/thread-11697-1-1.html

also, the Linux version install process(in Chinese).

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