thanks for your explanations, they are always very useful.

I am trying to perform a single point energy calculation at CCSD(T)/aug-cc-pVQZ level of Alkyl radical with G09. I run my calculations with a cluster that allows me to run computations for 96 hours maximum, but when I run out of time, I need to restart them. I have tried your method but every time I try to restart I get the following error message:

Intra-link restart file has length 1070 expected 106.

SetILR is confused about IRwILR.

Error termination via Lnk1e in /apps/applications/gaussian/G09.D01/2/default/g09/l913.exe at Sun Aug 20 23:35:07 2017.

After this error message, if I try to restart again (simply by repeating the same restart attempt) it runs, but if I check the convergence I can see it did not restart from where it was previously and the E(CORR) value different and more distant from the convergence.

Examples:

log file before my calculation ran out of time in the cluster.

Iteration Nr. 6

**********************

DD1Dir will call FoFJK 3 times, MxPair= 70

NAB= 105 NAA= 0 NBB= 0 NumPrc= 24.

DE(Corr)= -0.91612505 E(CORR)= -194.95762662 Delta=-2.96D-05

NORM(A)= 0.11537662D+01

First iteration after restart:

Iteration Nr. 1

**********************

DD1Dir will call FoFJK 2 times, MxPair= 106

NAB= 105 NAA= 0 NBB= 0 NumPrc= 16.

FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F

IRaf= 990000000 NMat= 106 IRICut= 132 DoRegI=T DoRafI=T ISym2E= 2.

FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0

NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T

wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0

NMat0= 106 NMatS0= 0 NMatT0= 53 NMatD0= 106 NMtDS0= 0 NMtDT0= 0

Integrals replicated using symmetry in FoFCou.

MP4(R+Q)= 0.33372292D-01

E3= -0.90312015D-01 EUMP3= -0.19501553117D+03

E4(DQ)= -0.64362779D-02 UMP4(DQ)= -0.19502196745D+03

E4(SDQ)= -0.13244209D-01 UMP4(SDQ)= -0.19502877538D+03

DE(Corr)= -0.90945857 E(Corr)= -194.95096014

NORM(A)= 0.11503023D+01

Have you ever faced this problem? I appreciate you attention.

Best regards,

Diogo

]]>Can we print Normalised GTO primitives exponents and coefficients: exponents and coefficients using Gaussian 03

Ab

]]>I want to know whether we can calculate charge transfer integral (t) directly from Gaussian output?

Thank you in advance for your kind help.

]]>How can I calculate rotational component of velocity from MD simulation? I am using Lammps software, from where I can get x,y and z components. Thank you.

]]>I’m using Gaussian and I’m having difficulty with the SVP + sp input base because it gives a command line error. Could you suggest me an input command used to run the base SVP + sp in the Gaussian 03W to optimize a molecule geometry in PCM?

Thankful, Leila.

]]>https://www.researchgate.net/post/How_to_generate_wfn_or_wfx_file_from_gaussian

Monu Joy

]]>