[molpro-user] Molpro-user Digest, Vol 26, Issue 8

[Wafaa Fawzy]

Dear Jayashree,
!RSPT2 STATE 1.1 Dipole moment         0.04063593     0.00000000 
-0.75022921
 Dipole moment /Debye                   0.10327946     0.00000000
-1.90676756

The first set of numbers are given in atomic units (eao), the conversion
factor to Debye is about 0.39343.  If you divide the first set of numbers by
0.39343 you will get the second set of numbers.  
Wafaa Fawzy

Assistant Professor
Department of Chemistry
Murray State University
1201 Jesse D. Jones Hall
Murray, KY 42071

Phone: 270-809-6473

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Today's Topics:

   1. weird issue with MOLPRO 2010.1 binaries (Gershom Martin)
   2. dipole moments and units (Jayashree)


----------------------------------------------------------------------

Message: 1
Date: Fri, 17 Sep 2010 18:43:56 +0000
From: Gershom Martin <gershom at weizmann.ac.il>
Subject: [molpro-user] weird issue with MOLPRO 2010.1 binaries
To: Molpro user mailing list <molpro-user at molpro.net>
Message-ID:
	<A5DCB7F7-308C-4F5C-8224-25DC9D5061FE at xmail.weizmann.ac.il>
Content-Type: text/plain; charset="us-ascii"

Hello:

I just downloaded and installed the new binaries. 

Oddly enough: if I submit a job via torque/MOAB, it dies immediately with
this error message:

(rank:0 hostname:cfa082 pid:24164):ARMCI DASSERT fail.
signaltrap.c:SigSegvHandler():301 cond:0

However, if I login to the same node cfa082 and run the script manually, the
job runs fine.

I diffed the environment variables in both cases and found nothing relevant.
The behavior persists when I add -N comartin:cfa082:4  or whatever to the
molpro command line.

Any thoughts?

Many thanks in advance
Best regards
Jan



------------------------------

Message: 2
Date: Fri, 17 Sep 2010 17:15:40 -0500
From: Jayashree <yfpjaya at gmail.com>
Subject: [molpro-user] dipole moments and units
To: molpro-user at molpro.net
Message-ID:
	<AANLkTik7Cf5uH5T3QD_HdWX=A8LGB5bEAC=9-W17CXB7 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Hi all,
For a given electronic state, what is the difference between the following
two dipole moment outputs?

!RSPT2 STATE 1.1 Dipole moment         0.04063593     0.00000000
-0.75022921
 Dipole moment /Debye                   0.10327946     0.00000000
-1.90676756

What is the unit of dipole moment in the first line?

Thanks,
-- 
Jayashree
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