CCL: Gamess Error Question : PCM calculation

No. If you look at the link the questioner provided, the GAMESS (US) chart clearly declares the input provided by the user should work.

 


ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ SCFTYP= RHFÂÂÂ ROHFÂÂ UHFÂÂÂ GVBÂÂÂ MCSCF

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ---ÂÂÂ ----ÂÂ ---ÂÂÂ ---ÂÂÂ -----

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ SCF energyÂÂÂÂÂÂÂÂÂÂÂÂ CDFpEP CDFpEP CD-pEP CD-pEP CDFpEP

 SCF analytic gradient CDFpEP CD-pEP CD-pEP CD-pEP CDFpEP

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ SCF analytic HessianÂÂ CD-p-- CD-p-- ------ CD-p-- -D-p--

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ MP2 energyÂÂÂÂÂÂÂÂÂÂÂÂ CDFpEP CDFpEP CD-pEP ------ CD-pEP

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ MP2 gradientÂÂÂÂÂÂÂÂÂÂ CDFpEP -D-pEP CD-pEP ------ ------

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ CI energyÂÂÂÂÂÂÂÂÂÂÂÂÂ CDFp-- CD-p-- ------ CD-p-- CD-p--

ÂÂÂÂÂÂÂÂÂÂÂ ÂÂÂÂCI gradientÂÂÂÂÂÂÂÂÂÂÂ CD---- ------ ------ ------ ------

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ CC energyÂÂÂÂÂÂÂÂÂÂÂÂÂ CDFp-- CDF--- ------ ------ ------

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ EOMCC excitationsÂÂÂÂÂ CD---- ------ ------ ------ ------

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ DFT energyÂÂÂÂÂÂÂÂÂÂÂÂ CDFpEP CD-pEP CD-pEPÂ n/aÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ DFT gradientÂÂÂÂÂÂÂÂÂÂ CDFpEP CD-pEP CD-pEPÂ n/aÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ TD-DFT energyÂÂÂÂÂÂÂÂÂ CDFpEP ------ CD-p--Â n/aÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ TD-DFT gradientÂÂÂÂÂÂÂ CDFpEP ------ ------Â n/aÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂ ÂÂMOPAC energyÂÂÂÂÂÂÂÂÂÂ yesÂÂÂ yesÂÂÂÂ yesÂÂÂ yesÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ MOPAC gradientÂÂÂÂÂÂÂÂ yesÂÂÂ yesÂÂÂÂ yesÂÂÂ noÂÂÂÂ n/a

ÂÂÂÂÂÂÂÂÂÂÂÂÂÂÂ

Here: 
C= conventional storage of AO integrals on disk
D= direct evaluation of AO integrals whenever needed
F= Fragment Molecular Orbital methodology is enabled, "F" pertains to the gas phase; for FMO with PCM or EFP see manual.
p= parallel execution
E= Effective Fragment Potential discrete solvation
P= Polarizable Continuum Model continuum solvation

 

However, the GAMESS version being used by the questioner has in its error message a curious item:

 

ERROR: INAPPROPRIATE SOLVENT CALCULATION.
 SOLVENT MODELS (ALL TYPES) ARE INCOMPATIBLE WITH MANY
 TYPE OF CORRELATED OR SEMI-EMPIRICAL COMPUTATIONS:
 SCFTYP=MCSCF
 MPLEVL= 2 USING GRADIENTS, CITYP=NONE     CCTYP=NONE
 VBTYP=NONE     OR MPCTYP=NONE

Now, the input file did not request gradients, just a single point energy calculation. So, we are led to believe

 

1) The table provided in the GAMESS documentation is wrong

 

2) There is a bug in the code that causes GAMESS to erroneously infer the user is requesting gradients for the input file given.

 

Any GAMESS mavens who know the code and can check to see which is the problem?

 

Jim

 

 

 

From: owner-chemistry+jimkress35==gmail.com,ccl.net [mailto:owner-chemistry+jimkress35==gmail.com,ccl.net] On Behalf Of Victor Rosas Garcia rosas.victor|,|gmail.com
Sent: Friday, May 09, 2014 12:19 PM
To: Kress, Jim
Subject: CCL: Gamess Error Question : PCM calculation

 

The error message is telling you why: the solvent model is incompatible with many correlated treatments, MCSCF among them. You may have to look for another quantum chemistry package that is able to do what you want.

Hope this helps

Victor

 

2014-05-06 7:59 GMT-05:00 Lescic Sergiu s_lescic|,|mail.ru <owner-chemistry!^!ccl.net>:


Sent to CCL by: "Lescic  Sergiu" [s_lescic::mail.ru]
Hi All,
It's a question for GAMESS users.
I am trying to run a MCSCF+MP2 energy calculation with a solvent (water). In the official website (http://www.msg.ameslab.gov/GAMESS/capabilities.html) its marked that we can do a PCM energy calculation for MP2 level using MCSCF wavefunction, but when I tried
to run this kind of calculation  for a nitroxide anion  I am getting an error msg:


ERROR: INAPPROPRIATE SOLVENT CALCULATION.
 SOLVENT MODELS (ALL TYPES) ARE INCOMPATIBLE WITH MANY
 TYPE OF CORRELATED OR SEMI-EMPIRICAL COMPUTATIONS:
 SCFTYP=MCSCF
 MPLEVL= 2 USING GRADIENTS, CITYP=NONE     CCTYP=NONE
 VBTYP=NONE     OR MPCTYP=NONE

Here is the input which I use for the test:
$CONTRL  SCFTYP=MCSCF RUNTYP=ENERGY MPLEVL=2
ICHARG=-1 MULT=1 $END

 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1
 $END

 $MCSCF  MAXIT=120 CISTEP=ALDET FULLNR=.T.
 $END
 $DET NCORE=71 NACT=6 NELS=10 $END
 $GUESS GUESS=MOREAD NORB=316  $END
 $SYSTEM MWORDS=2000 MEMDDI=2500  $END
 $PCM SOLVNT=H2O $END
 $DATA
ddd
C1
 C           6.0  -0.0428803989  -0.0424443861   0.1672418969
 N           7.0  -0.0249982047  -0.0722027575   1.6202198689
 C           6.0   1.3382114206   0.0393378088   2.0814085589
 C           6.0   2.2241673056   0.3086354086   0.8636723025
 C           6.0   1.4097059351  -0.3098318915  -0.2742919459
 O           8.0  -0.8243020048   0.9973357986   2.0319894034
 O           8.0   1.8443182472  -1.1840878474   2.6041297701
 O           8.0   1.1181041056  -1.4747706922   3.8718333702
 P          15.0  -0.5646397607   1.6782589957  -0.2891968951
 O           8.0  -2.1393515393   1.9306796258  -0.2195275948
 C           6.0  -2.7461302003   2.8030802824   0.7262872714
 C           6.0  -4.1492400474   3.1146395623   0.2452858195
 C           6.0  -1.0384543970  -1.0616837070  -0.3935189317
 O           8.0   0.2627462226   2.8443032110   0.0824866755
 O           8.0  -0.4704997692   1.4533008486  -1.8948080168
 C           6.0  -0.6378668095   2.5243530855  -2.8050626506
 C           6.0  -0.2774608150   2.0344873705  -4.1938584478
 H           1.0   1.3881553531   0.7868788847   2.8556005870
 H           1.0   2.3160067901   1.3768176523   0.7233520419
 H           1.0   3.2172366054  -0.1114988528   0.9696728430
 H           1.0   1.6417676099   0.0963453234  -1.2492587194
 H           1.0   1.5731703789  -1.3827751918  -0.3162564927
 H           1.0  -2.0377852391  -0.8580194102  -0.0283661319
 H           1.0  -0.7479881434  -2.0498384976  -0.0529032264
 H           1.0  -1.0569120635  -1.0569289764  -1.4765818189
 H           1.0  -0.0008719974   3.3486629651  -2.5124976984
 H           1.0  -1.6667297193   2.8643354368  -2.7734315079
 H           1.0  -0.9178100070   1.2102357702  -4.4889383397
 H           1.0   0.7524667515   1.6949936400  -4.2221890938
 H           1.0  -0.3949982357   2.8360019195  -4.9164813839
 H           1.0  -2.1574630256   3.7066154005   0.8011166587
 H           1.0  -2.7525267855   2.3183790758   1.6873139365
 H           1.0  -4.7352990979   2.2066177039   0.1509900642
 H           1.0  -4.1273412686   3.6105454642  -0.7193589853
 H           1.0  -4.6460082334   3.7692340878   0.9550246466
 C           6.0   0.5292015558  -2.7348757451   3.6831494528
 H           1.0  -0.0022376111  -2.9435571460   4.6036326690
 H           1.0  -0.1579399735  -2.7125065552   2.8509341484
 H           1.0   1.2840070669  -3.4956736649   3.5234758959
 $END
 E(MCSCF)=    -1235.2758257870, E(NUC)=     1756.0463288674
 $VEC
 1  1-3.65205327E-05-8.40025961E-05-4.07970446E-05 1.66197059E-05 3.56227789E-06
 1  2 1.08690929E-03 7.28384183E-05 4.99632967E-04 1.38715170E-04-5.95289047E-0


I would be much grateful if somebody will tell me why a get  this error msg and  how can I do a PCM energy calculation  in GAMESS.

Sergiu Lescic



-= This is automatically added to each message by the mailing script =-<br


E-mail to subscribers: CHEMISTRY!^!ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST!^!ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
<br
      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/