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zyj8119

ľ³æ (ÖøÃûдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿GAUSSIANÔÚLINUXÖеݲװÎÊÌâ ÒÑÓÐ5È˲ÎÓë

¸÷λ¡£ÎÒÔÚFEDORA 12 64BITÖа²×°GAUSSIAN,ËùÓеͼÊǰ´ÕÕÕâ¸öÀ´µÄ£º
$ tar zxvf g03.tar.gz #uncompress the file
-------------------------------------------------
edit my acount's .bashrc file
-------------------------------------------------
$ cd ~
$ cat >> ~/.bashrc<<"EOF"
#I use gaussian 03 linux version,so I need configures asbelow
export GAUSS_EXEDIR=/home/bigant/g03
export g03root=/home/bigant
export LD_LIRBARY_PATH=$LD_LIBRARY_PATH:/home/bigant/g03
export PATH=/home/bigant/g03:$PATH
export GAUSS_SCRDIR=/tmp
EOF
$source .bashrc
--------------------------------------------------------
then run g03
----------------------------------------
$ cd g03
$ ./g03
-----------------------------------------
if it report errors like: error while loading shared libraries:util.so: cannot open shared object file: No such file ordirectory
someone say create a file /etc/ld.so.conf.d/gaussian.conf
add the directory that contents the util.so,and that is/home/bigant/g03/
then
$/sbin/ldconfig -v
but it did'nt work,so I copy the util.so to /usr/lib/
and if the report errors like this again,I copied the *.so to/usr/lib again
it true works
µ«Êǵ½ÁË×îºó£¬Ã¿´ÎÊäÈë./g03
¾ÍֻͣÔÚÕâÒ»²½²»¶¯ÁË£ºEntering Gaussian System, Link 0=./g03
ÊÇΪʲô°¢£¿
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zyj8119

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by zyj8119 at 2010-04-04 21:48:06:
¸÷λ¡£ÎÒÔÚFEDORA 12 64BITÖа²×°GAUSSIAN,ËùÓеͼÊǰ´ÕÕÕâ¸öÀ´µÄ£º
$ tar zxvf g03.tar.gz #uncompress the file
-------------------------------------------------
edit my acount's .bashrc file
----- ...

gaussview°²×°Ò²³öÏÖÁËÎÊÌ⣬°´ÕÕÕâ¸ö°²×°µÄ£º
1 ´ÓÄÉÃ×ÅÌÏÂÔØgaussview3.09 for Linuxµ½¸öÈ˵ÄĿ¼    # /home/xxx
2 ½âѹÏÂÔØµÄÎļþ  tar -zxvf gv*.taz
3 ÐÞ¸Äinit_gv.bashÖÐµÄ export GV_DR='/home/xxxx/gv'   # xxx¸ÄΪgvËùÔÚĿ¼
4 ÔÚÖÕ¶ËÊäÈ룺 cat ~/gv/init_gv.bash >> ~/.bashrc È»ºó source .bashrc
5 ÔÚÖÕ¶ËÊäÈ룺gv & »òÕß gview & ,¼´¿ÉʹÓÃgaussview
6 Èç¹û³ö´í£¬±ÈÈçÉÙÁË*.so.*Îļþ£¬¿ÉÒÔ´Órpm.pbone.netËÑË÷Ïà¹ØrpmÎļþ£¬ÏÂÔØºóʹÓÃ
  rpm2cpio *.rpm | cpio -div ½âѹËõrpmÎļþ,ÕÒµ½Ïà¹ØµÄ*.soÎļþ£¬ sudo cp *.so.* Îļþµ½/usr/lib
7 ÖØ¸´5¡¢6Ö±µ½Äܹ»³É¹¦ÔËÐÐgausviewΪֹ¡£

tips:ÔËÐÐgvʱ¿ÉÄܵ¯³öÕÒ²»µ½gaussian03µÄ¶Ô»°¿ò£¬°Ñgpath.txtÎļþÖеÄĿ¼ÐÞ¸ÄΪg03ËùÔÚ¾ø¶ÔĿ¼£¬ÕâÑù¾Í²»ÔÙµ¯³öÕÒ²»µ½gaussian03µÄ¶Ô»°¿òÁË¡£

¿ÉÊÇÈ´ÌáʾÕâ¸ö¶Ô»°¿ò£ºcat: /root/gv/init_gv.bash: ûÓÐÄǸöÎļþ»òĿ¼
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2Â¥2010-04-04 22:09:11
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zyj8119

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3Â¥2010-04-04 22:09:32
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abbott

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zyj8119(½ð±Ò+1):лл²ÎÓë
zyj8119(½ð±Ò+5): 2010-04-04 22:39
zyj8119(½ð±Ò+5): 2010-04-04 22:40
µ«Êǵ½ÁË×îºó£¬Ã¿´ÎÊäÈë./g03
¾ÍֻͣÔÚÕâÒ»²½²»¶¯ÁË£ºEntering Gaussian System, Link 0=./g03


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4Â¥2010-04-04 22:34:50
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zyj8119

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by abbott at 2010-04-04 22:34:50:
µ«Êǵ½ÁË×îºó£¬Ã¿´ÎÊäÈë./g03
¾ÍֻͣÔÚÕâÒ»²½²»¶¯ÁË£ºEntering Gaussian System, Link 0=./g03


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zyj8119

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by abbott at 2010-04-04 22:34:50:
µ«Êǵ½ÁË×îºó£¬Ã¿´ÎÊäÈë./g03
¾ÍֻͣÔÚÕâÒ»²½²»¶¯ÁË£ºEntering Gaussian System, Link 0=./g03


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mengfc

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¡ï
zyj8119(½ð±Ò+1):лл²ÎÓë
./g03  Ö®ºóÒªÓÐ*.comÎļþ°¡~
7Â¥2010-04-04 22:46:59
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zyj8119

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by mengfc at 2010-04-04 22:46:59:
./g03  Ö®ºóÒªÓÐ*.comÎļþ°¡~

ʲô com Îļþ£¬²»ÊÇGJFÎļþÂð£¿Ð©½Å±¾£¿
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abbott

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²»ÒªÓÃQQÎÊÎÒ¶«Î÷

zyj8119(½ð±Ò+5): 2010-04-05 13:05
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GV£¬ ºÜ¼òµ¥µÄ£¬ Ö»ÒªÄã°²×°¸ã¶¨ÁËg03,
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sandycug

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¡ï
zyj8119(½ð±Ò+1):лл²ÎÓë
g03 test.com &

test.com or test.gjf is the prepared input file.
10Â¥2010-04-05 12:27:52
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