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

[SPIRIDOULA MATSIKA]

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> 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 <mailto:smatsika at temple.edu>>
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