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标题: 豆粑粑 Install ORCA on Mac Mojave [打印本页]

作者: meatball1982 时间: 2018-12-25 10:06
标题: 豆粑粑 Install ORCA on Mac Mojave
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.....

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

test.inp

!BLYP def2-SVP noautostart miniprint pal4
* xyz 0 1
C 0.00000000 0.00000000 -0.56221066
H 0.00000000 -0.92444767 -1.10110537
H -0.00000000 0.92444767 -1.10110537
O 0.00000000 0.00000000 0.69618930
*

复制代码

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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