[molpro-user] problem with excited states via CIS
Seth Olsen
s.olsen1 at uq.edu.au
Mon Sep 11 10:00:12 BST 2006
Hi Molpro-users,
Thank you for the reponses. I seems to work now, but I have had no luck
requesting properties or density matrices for CIS excited states. Are
these not coded at this time?
Cheers,
Seth
H. -J. Werner wrote:
> CIS is a command, not a directive of hf. Thus, your input should read
>
> {hf
> wf,100,1,0
> save,2101.2}
> cis,-10,trans=1
>
> H.-J. Werner
>
>
> On Mo, 11 Sep 2006, Seth Olsen wrote:
>
>
>> Hi Molpro-Users,
>>
>> I am having trouble with the new Configuration-Interaction facility in
>> Molpro2006. I add the CIS command to the HF deck as instructed to do in
>> the manual, and I the job crashes with the following error:
>>
>> Unknown directive CIS for command HF-SCF
>>
>> GA ERROR checkinp on processor 0
>>
>> Is there a bug in this version? Is there a patch needed to use CIS
>> under HF?
>>
>> I have attached the relevant output file (it isn't long).
>>
>> Cheers,
>>
>> Seth
>>
>>
>>
>>
>
>
>> MPP nodes nproc
>> ac44 8
>> ga_uses_ma=false, calling ma_init with nominal heap.
>> GA-space will be limited to 8.0 MW (determined by -G option)
>>
>> Primary working directories: /jobfs/m03/49580.ac-pbs
>> Secondary working directories: /jobfs/m03/49580.ac-pbs
>> Working directories for file 2: /short/m03/Melanins/DHICA/cis
>>
>> CPU=
>> 1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.000000:1600.0
>> 00000:1600.000000:1600.000000:1600.000000 MHz
>> Using default tuning parameters for linux_unknown
>>
>> MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec
>> default implementation of scratch files=sf
>>
>> ***,DHICA a13 fully protonated;
>> Memory,90,m;
>> file,1,dhica-a13-cis10-dzp.int,new
>> file,2,dhica-a13-cis10-dzp.wfn,new
>> punch,dhica-a13-cis10-dzp.pun
>> Gprint,basis,civector,orbitals,angles=-1,distances=-1; ! Print basis information
>>
>> !Variables :
>> cn2 = 1.38237714
>> cc3 = 1.39480959
>> ccn3 = 108.39880311
>> cc4 = 2.63122458
>> ccc4 = 129.76049036
>> dih4 = -0.01137429
>> cc5 = 1.39358745
>> ccc5 = 141.49296286
>> dih5 = 0.00000000
>> cc6 = 1.42033882
>> ccc6 = 122.19808127
>> dih6 = 0.00647498
>> cc7 = 1.39440519
>> ccc7 = 120.64790982
>> dih7 = 0.00000000
>> cc8 = 1.41054503
>> ccc8 = 117.60124626
>> dih8 = 0.00000000
>> cc9 = 1.41997566
>> ccc9 = 118.67716795
>> dih9 = 0.00180844
>> oc10 = 1.40596679
>> occ10 = 123.74338997
>> dih10 = 180.00000000
>> oc11 = 1.39008332
>> occ11 = 119.90163893
>> dih11 = 180.00000000
>> cc12 = 1.52872101
>> ccc12 = 134.29105112
>> dih12 = -179.99305437
>> oc13 = 1.26210722
>> occ13 = 116.14467651
>> dih13 = 0.03641154
>> oc14 = 1.27535339
>> occ14 = 112.86209409
>> dih14 = 180.04415907
>> hc15 = 1.08553053
>> hcc15 = 128.54275756
>> dih15 = 0.00000000
>> hc16 = 1.09471473
>> hcc16 = 120.90887394
>> dih16 = 179.99850231
>> hc17 = 1.09100577
>> hcc17 = 122.80612189
>> dih17 = 179.99738061
>> hn18 = 1.01979413
>> hnc18 = 131.04872629
>> dih18 = 0.01390361
>> ho19 = 0.97295714
>> hoc19 = 107.50130672
>> dih19 = 0.00963956
>> ho20 = 0.97603429
>> hoc20 = 105.93458957
>> dih20 = -180.00291726
>>
>> geometry={NOSYM;NOORIENT;ANGSTROM;
>> ! geometry input in Z-MATRIX type generated by gabedit
>> N;
>> C,1,cn2;
>> C,2,cc3,1,ccn3;
>> C,3,cc4,2,ccc4,1,dih4;
>> C,4,cc5,3,ccc5,2,dih5;
>> C,5,cc6,4,ccc6,3,dih6;
>> C,6,cc7,5,ccc7,4,dih7;
>> C,7,cc8,6,ccc8,5,dih8;
>> C,4,cc9,5,ccc9,6,dih9;
>> O,5,oc10,4,occ10,9,dih10;
>> O,6,oc11,7,occ11,8,dih11;
>> C,2,cc12,3,ccc12,9,dih12;
>> O,12,oc13,2,occ13,3,dih13;
>> O,12,oc14,2,occ14,3,dih14;
>> H,3,hc15,9,hcc15,4,dih15;
>> H,4,hc16,9,hcc16,8,dih16;
>> H,7,hc17,8,hcc17,9,dih17;
>> H,1,hn18,8,hnc18,7,dih18;
>> H,10,ho19,5,hoc19,4,dih19;
>> H,11,ho20,6,hoc20,7,dih20;
>> }
>> Including file /home/564/sco564/Basis-Sets/Dunning-DZP.txt
>>
>> {hf
>> wf,100,1,0
>> save,2101.2
>> cis,-10,trans=1}
>>
>> {matrop
>> load,orbitals,orb,2101.2
>> write,orbitals,dhica-a13-cis10-dzp.orb}
>>
>> pop;density,2101.2,state=1.1
>> pop;density,2101.2,state=2.1
>> pop;density,2101.2,state=3.1
>> pop;density,2101.2,state=4.1
>> pop;density,2101.2,state=5.1
>> pop;density,2101.2,state=6.1
>> pop;density,2101.2,state=7.1
>> pop;density,2101.2,state=8.1
>> pop;density,2101.2,state=9.1
>> pop;density,2101.2,state=10.1
>>
>> cube,dhica-a13-cis10-dzp-s0.cube;density,2101.2,state=1.1
>> cube,dhica-a13-cis10-dzp-s1.cube;density,2101.2,state=2.1
>> cube,dhica-a13-cis10-dzp-s2.cube;density,2101.2,state=3.1
>> cube,dhica-a13-cis10-dzp-s3.cube;density,2101.2,state=4.1
>> cube,dhica-a13-cis10-dzp-s4.cube;density,2101.2,state=5.1
>> cube,dhica-a13-cis10-dzp-s5.cube;density,2101.2,state=6.1
>> cube,dhica-a13-cis10-dzp-s6.cube;density,2101.2,state=7.1
>> cube,dhica-a13-cis10-dzp-s7.cube;density,2101.2,state=8.1
>> cube,dhica-a13-cis10-dzp-s8.cube;density,2101.2,state=9.1
>> cube,dhica-a13-cis10-dzp-s9.cube;density,2101.2,state=10.1
>>
>> put,molden,dhica-a13-cis10-dzp.molden
>>
>>
>>
>> Variables initialized (516), CPU time= 0.01 sec
>> Commands initialized (293), CPU time= 0.02 sec, 434 directives.
>> Default parameters read. Elapsed time= 0.08 sec
>> Checking input...
>>
>> Unknown directive CIS for command HF-SCF
>>
>> GA ERROR checkinp on processor 0
>>
>
>
>
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