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=== Structure of program execution === | === Structure of program execution === | ||
At the beginning of the output file there is a section describing the structure of the program execution. | At the beginning of the output file there is a section describing the structure of the program execution. | ||
| Line 47: | Line 49: | ||
</pre></code> | </pre></code> | ||
==== Questions regarding the above example ==== | ==== Questions regarding the above example ==== | ||
# IOp(1/14)=-1 -1 is not mentioned as an option in the IOps reference | '''Question: # IOp(1/14)=-1 -1 is not mentioned as an option in the IOps reference | ||
''' | |||
Answer: I'm not sure, but Berny algorithms by default follow a linear minimization. So, nowadays, this IOp is obsolete and -1 should correspond to 0. | |||
'''Question: # IOp(1/18)=1000120 (Does this mean the sum of three options?) | |||
''' | |||
Answer: Yes. | |||
'''Question: # At the end of line 1 there is a "/1,3;" What does this mean? | |||
''' | |||
Answer: After the second slash are the list (in order) of the links to be executed. For instance, will be executed the links 101 and 103. | |||
After the second slash are the list (in order) of the links to be executed. For instance, will be executed the links 101 and 103. | |||
# IOp(3/74)=-5 (see line 8) do not exist in the IOps reference | '''Question: # IOp(3/74)=-5 (see line 8) do not exist in the IOps reference | ||
''' | |||
http://www.gaussian.com/g_tech/overlay_3.htm#3_74 | Answer: http://www.gaussian.com/g_tech/overlay_3.htm#3_74 | ||
"-5 Becke3 using VWN/LYP for correlation." | "-5 Becke3 using VWN/LYP for correlation." | ||
# On line 9 one sees "4//1" What does it mean? | '''Question: # On line 9 one sees "4//1" What does it mean? | ||
''' | |||
All options have their default value. | Answer: All options have their default value. | ||
# On some lines there is a number in parenthesis at the end. Could someone explain what this mean? | '''Question: # On some lines there is a number in parenthesis at the end. Could someone explain what this mean? | ||
''' | |||
This is a "jump number". For example (1) means "jump to the next route line" or (-2) means "jump 2 lines before". | Answer: This is a "jump number". For example (1) means "jump to the next route line" or (-2) means "jump 2 lines before" (to repeat or skip lines). | ||
Latest revision as of 13:28, 29 July 2009
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Structure of program execution[edit]
At the beginning of the output file there is a section describing the structure of the program execution. The numbers refer to which IOps that will be executed an in which order. A part from that, my knowledge on the topic is quite limited. The example below is from an ONIOM calculation and further down I have put some questions I would like you to answer.
1/6=70,8=5,10=4,14=-1,18=1000120,38=1,52=2,56=1,57=2,64=2/1,3;
2/9=110,15=1,17=6,18=5,40=1/2;
1/6=70,8=5,10=4,14=-1,18=1000120,38=1,52=2,53=3172,64=2/20;
3/5=26,6=2,11=9,16=1,25=1,30=1/1;
4/20=10,22=2,24=3,28=10/2;
7/7=1,25=1,30=1,33=-1,44=-1/16;
1/6=70,8=5,10=4,14=-1,18=1000120,52=2,53=2032/20;
3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,6=10,38=5,94=2/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
10/6=1,7=6,31=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,10=1,18=20,25=1,30=1,33=-1/1,2,3,16;
1/6=70,8=5,10=4,14=-1,18=1000120,52=2,53=1022,64=2/20;
3/5=26,6=2,11=9,16=1,25=1,30=1/1;
4/20=10,22=2,24=3,28=10/2;
7/7=1,25=1,30=1,33=-1,44=-1/16;
1/6=70,8=5,10=4,14=-1,18=1000120,52=2,53=3016,64=2/20;
7/9=1,25=1,44=-1/16;
1/6=70,8=5,10=4,14=-1,18=1000020,52=2,64=2/3(1);
99//99;
2/9=110,15=1/2;
1/6=70,8=5,14=-1,18=1000020,52=2,53=3173,64=2/20;
3/5=26,6=2,11=9,16=1,25=1,30=1/1;
4/16=2,20=10,22=1,24=3,28=10/2;
7/7=1,30=1,33=-1,44=-1/16;
1/6=70,8=5,14=-1,18=1000020,52=2,53=2033/20;
3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,6=10,38=5,94=2/2;
7/7=1,30=1,33=-1/1,2,3,16;
1/6=70,8=5,14=-1,18=1000020,52=2,53=1023,64=2/20;
3/5=26,6=2,11=9,16=1,25=1,30=1/1;
4/16=2,20=10,22=1,24=3,28=10/2;
7/7=1,30=1,33=-1,44=-1/16;
1/6=70,8=5,14=-1,18=1000020,52=2,53=3015,64=2/20;
7/9=1,44=-1/16;
1/6=70,8=5,14=-1,18=1000020,52=2,64=2/3(-16);
2/9=110,15=1/2;
99//99;
Questions regarding the above example[edit]
Question: # IOp(1/14)=-1 -1 is not mentioned as an option in the IOps reference
Answer: I'm not sure, but Berny algorithms by default follow a linear minimization. So, nowadays, this IOp is obsolete and -1 should correspond to 0.
Question: # IOp(1/18)=1000120 (Does this mean the sum of three options?)
Answer: Yes.
Question: # At the end of line 1 there is a "/1,3;" What does this mean?
Answer: After the second slash are the list (in order) of the links to be executed. For instance, will be executed the links 101 and 103.
Question: # IOp(3/74)=-5 (see line 8) do not exist in the IOps reference
Answer: http://www.gaussian.com/g_tech/overlay_3.htm#3_74
"-5 Becke3 using VWN/LYP for correlation."
Question: # On line 9 one sees "4//1" What does it mean?
Answer: All options have their default value.
Question: # On some lines there is a number in parenthesis at the end. Could someone explain what this mean?
Answer: This is a "jump number". For example (1) means "jump to the next route line" or (-2) means "jump 2 lines before" (to repeat or skip lines).