[Columbus] ciudg to do single reference CI (CIS)

[Felix Plasser]

Dear Hans,

both "occminr" lines will yield exactly the same DRT. But you are right 
that the line

1 1 2  /occminr

is more logical.

-Felix


On 2017-11-12 11:27, Hans Lischka wrote:
> Dear Spiridoula and Felix,
>
> Felix, thank you very much for your solution. I have only one question 
> for my understanding. The occminr is cumulative, this means that the 
> values should always increase or remain the same. You suggest the 
> values 1 0 2. What is the explanation for the 0?
>
> Spiridoula:
> The explanation for the problem with the SR-CIS is that Columbus does 
> not do a simple diagonalization of a given Hamiltonian matrix, but 
> uses a two-step procedure: first comes the generation of reference 
> configurations, one set for each state, and corresponding starting 
> vectors, followed by the actual Davidson diagonalization. You want 
> three states, but have only one reference, and the program will break, 
> depending how the starting vectors are created. To solve the problem, 
> one has to find fake references which do not distort the CIS. I hope 
> the procedure of Felix helped.
>
> Best regards, Hans
>
> On 11/8/2017 6:19 PM, Felix Plasser wrote:
>> Hi Spiridoula,
>>
>> I just played around with it to see how it works. One way to do this 
>> is you first setup an MR-CIS with a CAS(2,3) active space and then 
>> you change in cidrtin:
>>
>>    1 0 2  /occminr
>>
>>   1 1 1  /occmin
>>
>> Then it works with the default ciudgin file that colinp creates. I am 
>> attaching the files that are different in my job when compared to 
>> yours. I am also sending the standard output "runls".
>>
>> -Felix
>>
>>
>> On 11/06/2017 06:42 PM, SPIRIDOULA MATSIKA wrote:
>>> Dear Hans and everyone else who sent some suggestions,
>>>
>>> Thank you all! My systems is very simple: closed shell H2 +CIS.  So 
>>> I only have 1 reference (the closed shell HF) and I add singles at 
>>> the CI level. I have been able to create the list using cidrt (I had 
>>> to play some tricks and manually edit cidrtin but I think I got that 
>>> part). But ciudg fails. I am asking for 3 states. In the beginning 
>>> it was failing because I had less references than the number of 
>>> states I was asking for, but I think I have solved that part using 
>>> IVMODE=0 and ISTRT=1. Now it is failing but there is no clear error 
>>> message, so I am not sure why. I suspect that there may still be 
>>> some inconsistencies between the parameters I manually changed 
>>> (IVMODE and ISTRT) and other default values ( I do not fully 
>>> understand all the parameters in ciudg). I have included my 
>>> compressed directory here. I copied the ciudgls in the main 
>>> directory since that is the program that fails. Any hint would be 
>>> greatly appreciated.
>>>
>>> Thanks!
>>> Spiridoula
>>>
>>>
>>>
>>>> On Nov 4, 2017, at 4:20 AM, Hans Lischka <hans.lischka at univie.ac.at 
>>>> <mailto:hans.lischka at univie.ac.at>> wrote:
>>>>
>>>> Dear Spiridoula,
>>>>
>>>> Could you please provide a bit more information about the 
>>>> calculation. Was it an closed shell or open shell? Could you please 
>>>> send us the a tar file with the inputs and outputs, this would make 
>>>> things easier.
>>>>
>>>> Thank you, Hans
>>>>
>>>> On 11/3/2017 11:09 PM, SPIRIDOULA MATSIKA wrote:
>>>>> Dear Columbus colleagues,
>>>>> I have tried to make Columbus do a CIS calculation using a single 
>>>>> reference. It seems to me that it cannot be done. I have tried to use
>>>>>  IVMODE = 0
>>>>> ISTRT = 1
>>>>> to generate initial vectors from both z and y walks but this has 
>>>>> not worked. Is there a way to do such calculation?
>>>>> Thank you,
>>>>> Spiridoula
>>>>> Spiridoula Matsika
>>>>> Professor of Chemistry
>>>>> Department of  Chemistry
>>>>> Temple University
>>>>> 1901 N.13th Street
>>>>> 242 Beury Hall
>>>>> Philadelphia, PA 19122
>>>>> Phone: 215 204 7703
>>>>> Fax: 215 204 1532
>>>>> smatsika at temple.edu 
>>>>> <mailto:smatsika at temple.edu><mailto:smatsika at temple.edu>
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>>>>
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>>
>> -- 
>> Felix Plasser
>> Institute for Theoretical Chemistry
>> University of Vienna
>> Währingerstr. 17/404
>> 1090 Wien
>> felix.plasser at univie.ac.at
>> http://homepage.univie.ac.at/felix.plasser/
>> Tel.: +43-1-4277-52757
>>
>>
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
felix.plasser at univie.ac.at
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757