Some questions about molcas's usage

Posted by Jellby on June 15, 2006 at 09:46:26:

Hello, I have some questions about molcas 6.4 input and output.

1.- The specification of the molecular geometry and basis set with the EMIL command COORD is quite convenient. However, is it possible to include the geometry in-line in the input file instead of an external xyz file, but in a similarly nice way?

2.- It is possible to give a large number of external charges, dipoles, etc. in an external file (XFIELD keyword in SEWARD). Is it possible to do the same for the points where electric potential, field, etc. should be calculated (keywords EPOT, EFLD)? I've tried with the EMIL command INCLUDE, but I get this message the first time I run it:

>>>INCLUDE MYFILE is not a keyword!

while the second time (on the same WorkDir) runs fine. If I delete the WorkDir, the message comes again.

3.- Also, when the electric potential is needed in a large number of points the output is really huge and unmanageable (and slow), is it possible to have a more compact output, just a list of values?

Thanks in advance.

Follow Ups:

Re: Some questions about molcas's usage Valera Veryazov 12:19:47 6/16/06 (4)
- Re: Some questions about molcas's usage Jellby 15:02:51 6/16/06 (3)
  - Re: Some questions about molcas's usage Roland Lindh 08:24:27 6/19/06 (2)
    - Re: Some questions about molcas's usage Jellby 11:40:21 6/19/06 (1)
      - Re: Some questions about molcas's usage Anders Öhrn 09:25:01 6/20/06 (0)

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: Hello, I have some questions about molcas 6.4 input and output. : 1.- The specification of the molecular geometry and basis set with the EMIL command COORD is quite convenient. However, is it possible to include the geometry in-line in the input file instead of an external xyz file, but in a similarly nice way? : 2.- It is possible to give a large number of external charges, dipoles, etc. in an external file (XFIELD keyword in SEWARD). Is it possible to do the same for the points where electric potential, field, etc. should be calculated (keywords EPOT, EFLD)? I've tried with the EMIL command INCLUDE, but I get this message the first time I run it: : >>>INCLUDE MYFILE is not a keyword! : while the second time (on the same WorkDir) runs fine. If I delete the WorkDir, the message comes again. : 3.- Also, when the electric potential is needed in a large number of points the output is really huge and unmanageable (and slow), is it possible to have a more compact output, just a list of values? : Thanks in advance.

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