On 20/12/2012 14:57, J D Whitfield jdwhitfield=gmail.com wrote:

Hello CCL'ers

I'm trying to run an unrestricted casscf calculation in gaussian 09 but it doesn't seem to accept the UCASSCF keyword. Any suggestions?

Dear Hus= eyin;

I guess your problem is about Gaussian = installation. If you use per-compiled version of Gaussian 03, what version = of Gaussian you are using i.e. 32 bit or 64 bit? Probably, you used 32 bit = Gaussian on 64 bit Linux. You can use 64 bit version Gaussian for solve thi= s problem, or, use 32 bit version Gaussian on 32 bit Linux.

Best regards

----------------------------------------------------= --------------------------------------------------------------------------&= nbsp;

`The man who makes no mistakes does not usually make an= ything.'

&nbs= p; &= nbsp; Edward Jo= hn Phelps (1822-1900)

---------------------------------------------= ---------------------------------------------------------------------------= ------
Mehdi D. Esrafili, Ph.D.

Assistant Professor of Physical Chemi= stry
Current address: Department of Chemistry, =

Faculty of Basic Sciences,University of

Maragheh, Iran.

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From: "Huseyin Oymak hoymak],[atilim.edu.tr" <owner= -chemistry[a]ccl.net>
To:= "Esrafili, Mehdi D " <m_esrafili[a]yahoo.com>
Sent: Thursday, December 20, 2012= 10:42 PM
Subject: CCL= :G: Gaussian 03 does not go on ...

=0A
Sent to CC= L by: "Huseyin Oymak" [hoymak^_^atilim.edu.tr]
Dear Subscribers,
I freshly installed Gaussian 03 on a Ubuntu 10.10 linux platform. To = test Gaussian I gave a 1-second job like

---------------------------= ------
%mem=3D20mw
#p blyp/cep-121g scf nosymm

test

= 0 2
H 0.0 0.0 0.0
-------------------------------= --

Gaussian have never finished this job. In its .log file, I saw at= the end the following:

----------------------------------------= -------------
NAtoms=3D 1 NActive=3D 1 NUniq= =3D 1 SFac=3D 7.50D-01 NAtFMM=3D 80 NAOKFM=3DF Bi$
= Leave Link 301 at Tue Dec 18 12:16:44 2012, MaxMem=3D 20971520= cpu: 0.0
(Enter /home/oymak/g03/l302.exe)
NPD= ir=3D0 NMtPBC=3D 1 NCelOv=3D 1 NCel=3D &n= bsp; 1 NClECP=3D 1 NCelD=3D 1
= NCelK=3D 1 NCelE2=3D = ; 1 NClLst=3D 1 CellRange=3D 0.0.
One-elec= tron integrals computed using PRISM.

-------------------------------= ---------------------

The last line in the .log file was

"On= e-electron integrals computed using PRISM."

and nothing else; Gaussi= an just seemed got stuck after this line without any further notice. I chec= ked the computer, it shows my job is still running, even after 1 hour, with= out writing anything more to the .log file.

I appricate if anyone of= you can help me in this issue.

Thank you all in advance.

Hus= eyin Oymak

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First thanks for the feedback so far. More specific information about my study: I am considering a small CASSCF(4,5) calculation for the triplet state of Be in the TZ Dunning basis. This amounts to FCI for this toy model. I am interested in the natural orbital occupation numbers, but, in this case, the restricted orbitals are not sufficient as the alpha and beta spin orbitals should each have different energy.

To Sam, My input script was the following:

%Chk=CAS1
#P UCASSCF(4,5)/Gen POP=NOAB Density=All
Z=4, TZ, FCI

0 3

4 0.0 0.0 0.0

! TZ (Dunning) EMSL Basis Set Exchange Library

...

The output was:

QPErr --- A syntax error was detected in the input line.
#P UCASSCF(4,5)/Gen POP=NOA Density=All
'
Last state="GCL"
TCursr= 1046 LCursr= 3

To Ljiljana, would using the UHF orbitals be sufficient to obtain a solution where the alpha and beta orbitals are optimized separately.

To Nuno, thank for the suggestion but please refer to a specific reference that would discuss the implementation details mundane to CASSCF. I can believe that CASSCF is not implemented in Gaussian using an unrestricted formalism but there is no intrinsic reason why one cannot optimize alpha and beta spin orbitals of the active space separately.

Thanks,

JDW