[molpro-user] Saving transition density matrices from EOM-CCSD calculation

Mon Aug 8 10:42:10 BST 2011

Hi,

Thank you. I do have access to the 2010.1 sources so, if you send me the
necessary files I can make the modifications locally.

Best regards,
Hugo

On Fri, Aug 5, 2011 at 1:10 PM, Tatiana Korona
<tania at tiger.chem.uw.edu.pl>wrote:

> Dear Hugo,
>
> Just one word of warning. Transition density matrices were so far used with
> SYMMETRIC one-electron operator matrices, like DM, QM etc. They cannot be
> used with ANTIsymmetric operators, like VELO (D/DX etc.). The reason for
> this are interchanged virt-occ and occ-virt parts or the density (what of
> course has no effect for traces tr D Op, if Op is symmetric, so all electric
> dipole transition moments in the usual length gauge etc. are OK). I have
> found this only recently. Sorry for that. If you have access to the molpro
> source 2010.1 and can recompile your own copy, I can send you the fortran
> files which should be exchanged, then you will have all your problems solved
> (problems with saving densities and reading them by matrop, too). Before I
> make an official patch, I have to contact other developers, because I made
> changes that can affect their code, and some of them are on vacation now.
>
> Best wishes,
>
> Tatiana
>
> On Tue, 12 Jul 2011, hugo wrote:
>
>  Dear Tatiana,
>>
>> Thank you for your answer. I'll try the 2006.1 release until this is fixed
>> in newer versions.
>>
>> Best regards,
>> Hugo
>>
>>
>> On 07/11/2011 01:23 PM, Tatiana Korona wrote:
>>
>>> Dear Hugo,
>>>
>>> The problem results from changing of functionality of one subroutine (not
>>> mine) which serves in molpro to save density
>>> matrices. Prof. Werner promised to look at this when he will be less
>>> busy. It is unfortunately difficult to propose a
>>> workaround for the time being apart from using a 2006.1 version instead
>>> of 2010.1 one. I will see him on WATOC next week
>>> and hope to find a solution during this conference. I will keep you
>>> informed if something positive changes in 2010.1.
>>>
>>> Best wishes,
>>>
>>> Tatiana
>>>
>>> On Tue, 5 Jul 2011, Hugo Martiniano wrote:
>>>
>>>  Thank you for your attention.
>>>>
>>>> Regards,
>>>> Hugo
>>>>
>>>> On Mon, Jul 4, 2011 at 3:12 AM, Tatiana Korona
>>>> <tania at tiger.chem.uw.edu.pl>**wrote:
>>>>
>>>>  Dear Hugo,
>>>>>
>>>>> Yes, it seems to be an error introduced after the version 2006.4.
>>>>> I will look how to solve this problem.
>>>>>
>>>>> Best wishes,
>>>>>
>>>>> Tatiana
>>>>>
>>>>>
>>>>> On Sat, 2 Jul 2011, Hugo Martiniano wrote:
>>>>>
>>>>> Hello,
>>>>>
>>>>>>
>>>>>> I am trying to save a transition density matrix from an EOM-CCSD
>>>>>> calculation.
>>>>>> If I am not mistaken, according to the manual, this can be done by
>>>>>> setting
>>>>>> trans=2
>>>>>> and choosing a record, either with the dm directive or the densave
>>>>>> keyword.
>>>>>>
>>>>>> The problem is that I can't get any one of these to work.
>>>>>>
>>>>>> With densave I get the following error:
>>>>>>
>>>>>> ********************************************************************
>>>>>> ********************
>>>>>>
>>>>>>
>>>>>> EOM-CCSD properties program. Author: T. Korona (2003)
>>>>>>
>>>>>> ********************************************************************
>>>>>> ********************
>>>>>>
>>>>>>
>>>>>>
>>>>>> Records on file 2
>>>>>>
>>>>>> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV
>>>>>> PARENT MPP_STATE
>>>>>> 1 500 VAR 4096. 102002. df 0 0
>>>>>> 0 1
>>>>>> 2 610 BASINP 106098. 8192. df 0 0
>>>>>> 0 1
>>>>>> 3 700 GEOM 114290. 27110. df 0 0
>>>>>> 0 1
>>>>>> 4 1000 BASIS 141400. 933. df 0 0
>>>>>> 0 1
>>>>>> 5 2100 RHF 142333. 7552. df 0 0
>>>>>> 0 1
>>>>>> 6 5555 149885. 2527727. df 0 0
>>>>>> 0 1
>>>>>> 7 5040 2677612. 300. df 0 0
>>>>>> 0 1
>>>>>> 8 5700 2677912. 10624. df 0 0
>>>>>> 0 1
>>>>>>
>>>>>> READM: RECORD= 5700.2 EXTENSION= 0 OFFSET= 0. ADDRESS=
>>>>>> 2677912. LEN= 20 IMPLEMENTATION=df
>>>>>> CURRENT WRITTEN FILE LENGTH: 2677912.TRYING TO READ UP TO ADDRESS:
>>>>>> 2677932.
>>>>>> ? Error
>>>>>> ? Trying to read beyond end of file
>>>>>> ? The problem occurs in readm
>>>>>>
>>>>>> ERROR EXIT
>>>>>> CURRENT STACK: MAIN
>>>>>>
>>>>>>
>>>>>> If I use dm I get a different one:
>>>>>>
>>>>>> Natural orbitals saved on record 5600.2 (orbital set 2)
>>>>>>
>>>>>> Bra < 1.1|, Ket | 2.1>
>>>>>>
>>>>>> EOM-CCSD trans. dipole moment 0.00000000 0.00000000
>>>>>> 0.36439832 < 1.1| 2.1>
>>>>>>
>>>>>>
>>>>>> ?ERROR IN WRITE_DUMP: OVERWRRITING RECORD 5600.2 ENTRY
>>>>>> DENSITY/TRANSITION SET= 2 WITH ILLEGAL LENGTH. NEW= 577 OLD= 300
>>>>>>
>>>>>> ERROR EXIT
>>>>>> CURRENT STACK: MAIN
>>>>>>
>>>>>>
>>>>>> A sample input file is below:
>>>>>>
>>>>>> memory,100,m
>>>>>> file,2,w_tdm.wfu
>>>>>> symmetry,nosym
>>>>>> geometry
>>>>>> 3
>>>>>>
>>>>>> O -0.32532 0.22659 0.00000
>>>>>> H 0.62464 0.21785 0.00000
>>>>>> H -0.65067 -0.66595 0.00000
>>>>>> endg
>>>>>> basis=vdz;hf;{ccsd;eom,2.1,****trans=2,densave=5600.2;}
>>>>>>
>>>>>>
>>>>>> Am I missing something in my input or is there a bug in the program?
>>>>>>
>>>>>> The molpro version used is 2010.1 patch level 20 (latest).
>>>>>>
>>>>>> Thank you,
>>>>>> Hugo
>>>>>>
>>>>>>
>>>>>>  Dr. Tatiana Korona
>>>>> http://tiger.chem.uw.edu.pl/****staff/tania/index.html<http://tiger.chem.uw.edu.pl/**staff/tania/index.html>
>>>>> <http://**tiger.chem.uw.edu.pl/staff/**tania/index.html<http://tiger.chem.uw.edu.pl/staff/tania/index.html>
>>>>> >
>>>>> Quantum Chemistry Laboratory
>>>>> University of Warsaw
>>>>> Pasteura 1, PL-02-093 Warsaw, POLAND
>>>>>
>>>>>
>>>>> `The man who makes no mistakes does not usually make anything.'
>>>>> Edward John Phelps (1822-1900)
>>>>>
>>>>>
>>>>
>>> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/**staff/tania/index.html<http://tiger.chem.uw.edu.pl/staff/tania/index.html>
>>> Quantum Chemistry Laboratory
>>> University of Warsaw
>>> Pasteura 1, PL-02-093 Warsaw, POLAND
>>>
>>>
>>> `The man who makes no mistakes does not usually make anything.'
>>> Edward John Phelps (1822-1900)
>>>
>>>
>>
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/**staff/tania/index.html<http://tiger.chem.uw.edu.pl/staff/tania/index.html>
> Quantum Chemistry Laboratory
> University of Warsaw
> Pasteura 1, PL-02-093 Warsaw, POLAND
>
>
> `The man who makes no mistakes does not usually make anything.'
>                                       Edward John Phelps (1822-1900)
>
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