[molpro-user] CCSDT(Q) energy calculation using MRCC Kallay, on Molpro

[Yu Zhai]

Hi, Dr. Shiblee Ratan Barua,

As I read in the MRCC manual, there is not a interface to use molpro to 
generate the ROHF semi-canonical orbitals.  I cite a part of MRCC manual 
here (section 6.1):

Features available via interfaces

     1. The CI and CC approaches listed above are also available with 
the following interfaces and references.

     RHF: Cfour, Columbus, and Molpro
     ROHF, standard orbitals: Cfour, Columbus, and Molpro
     ROHF, semi-canonical orbitals: Cfour
     UHF: Cfour, and Molpro
     MCSCF: Columbus and Molpro

Although here is MOLPRO user's mailist, I try the system using a 
standalone MRCC package.  It works.  Since you have MRCC package 
embedded in MOLPRO, it must be accessible to you.

I think you can try and check the output carefully.

Good luck,

Yu


On 12/11/2017 19:00, molpro-user-request at molpro.net wrote:
> Message: 1
> Date: Fri, 8 Dec 2017 19:54:55 -0500
> From: Shiblee Ratan<shibleeratan at gmail.com>
> To:molpro-user at molpro.net
> Subject: [molpro-user] CCSDT(Q) energy calculation using MRCC Kallay
> 	on	Molpro
> Message-ID:
> 	<CAD0ZV9Gt-D8-roOVzzdFQQyDTBDSN+K9VqibvHw+Rq=ytYWpPQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello Molpro Experts,
>
> Is it possible to do an*MRCC Kallay CCSDT(Q) energy*  calculation for
> an *open-shell
> ROHF reference*? The error message below keeps giving me hope:
>
>
>
>
>
>
>
>
>
> *Executing mrcc... Approximate CC methods are not implemented for standard
> ROHF orbitals! Use semicanonical orbitals! Fatal error in mrcc. ? Error ?
> Fatal error in mrcc. ? The problem occurs in MRCC*
>
>
> I am trying to calculate the CCSDT(Q) energy for a (doublet-B1) NH2
> molecule. Tried a lot of things, but it seems like there is no option to
> force Molpro to generate*semicanonical ROHF orbitals*  as the error message
> above wants. ROHF keeps generating canonical/standard orbitals in record
> file 2100.2.
>
> CCSDT(Q) energy works fine with*UHF reference*  though.
>
> Any help or suggestion to make MRCC Kallay's *CCSDT(Q)* work with the *ROHF
> reference* will be greatly appreciated.
>
> Input file I used is:
>
> -----------------------------------------------------------------------------------------------------------
> memory,768,m
> gthresh,energy=1.0d-12,orbital=1.0d-12,oneint=1.0d-16,twoint=1.0d-16
> Geometry = {
> H1
> N  ,  H1  , rNH
> H2 ,  N   , rNH  ,  H1  ,  aHNH
> }
>
> rNH   =    1.04100000 Ang
> aHNH  =  100.72710000 Degree
>
> basis=cc-pvdz
>
> {rhf;maxit,100
> wf,nelec=9,sym=2,spin=1
> *orbital,type=semicanonical or pseudo-canonical*               <--- Tried
> these and many other combinations but did not make any difference
> occ,3,1,1,0;closed,3,0,1,0}
>
> mrcc,method=ccsdt(q)
>
>
>
> -----------------------------------------------------------------------------------------
>
> *Dr. Shiblee Ratan Barua*
> *Postdoctoral Research Fellow*Rm S162, Bld 34
> NASA Goddard Space Flight Center
> 8800 Greenbelt Rd, Greenbelt, MD USA 20771
> *Email*:shibleeratan at gmail.com,shiblee.barua at nasa.gov

-- 
Mr. Yu ZHAI, Ph. D. Candidate
Institute of Theoretical Chemistry
Jilin University, P.R.China
Email: yuzhai at mail.huiligroup.org
Phone: +86-18204318649

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