Molcas Forum

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

[SOLVED] Does IRC calculations of CASPT2 support analytical gradient?

Dear all, I located the geometry of the transition state using CASPT2 method, now I want to perform the IRC calculation. However, openmolcas called numerical gradient during IRC calculation, which is really time-consuming. My question is, does IRC calculations of CASPT2 support analytical gradient? If so, how to call the analytical gradient? Many thanks.

&GATEWAY
 coord=TS-caspt2-2.Prod.Opt.xyz 
 basis=DEF2-TZVPP

&SEWARD

&SCF   
 LumOrb
 FileOrb = TS-caspt2-2.Prod.ScfOrb         
 charge=+1
 zspin=0

&RASSCF
 LUMOrb
 FileOrb = TS-caspt2-2.Prod.RasOrb
 nactel = 8 0 0
 inactive= 31   
 ras2 = 6        
 spin = 1
 ciroot = 5 5 1

&CASPT2
 frozen = 0
 rlxroot = 1
 MAXIter = 100
 imaginary = 0.2

&SLAPAF
 IRC
 nIRC = 20
 IRCStep = 0.1
 Iterations = 500
 REACtion vector
 -2.946738155245215E-004 -5.969244162073419E-003 -2.449798818295203E-002
 -6.054552219405160E-002  2.904583696195593E-002  6.678598696057599E-002
 -2.865920488470111E-002 -7.671134050285807E-003 -1.165103397677619E-002
 -2.733507811652291E-002 -5.402146340809481E-003 -1.613603558609552E-003
 -2.089076939901586E-002 -2.550707736496131E-003 -1.660770973766890E-003
 -1.984130918274515E-002 -1.158733809788132E-002 -4.960896808839364E-003
  0.183813803448753      -7.227165180678564E-003 -8.773455191225554E-002
  4.042455731974553E-002 -4.539619538353913E-002 -4.728736349685288E-002
 -6.481339425919355E-002  4.557043199613892E-003  2.171511372592084E-002
 -8.080183899574153E-002 -1.145495943920279E-002  2.305679706923254E-002
 -6.865336641274108E-002 -1.038703103120474E-002  1.096313513703272E-003
 -2.703629911611409E-002  4.865321764169951E-003  4.527969629170401E-002
 -3.224826839703040E-002  9.201293406742301E-003  4.521511879785090E-002
 -6.062952157368520E-002  1.701243529704256E-002  5.672153348715111E-002
 -4.026642342965382E-002 -6.391230281885144E-003  1.339750911957145E-002
 -2.436084346156796E-002 -5.467077437408383E-003 -1.421212351840725E-002
 -5.347664455360551E-002  1.688765834410366E-003  1.192598139414572E-002
 -1.180686429274475E-003  3.949493632448644E-002  2.875634603881218E-002
 -1.325426835827277E-002  3.531928693505466E-002  3.552734312530004E-002
 -8.684531826114929E-003  3.885381609674208E-002  3.023084384735885E-002
 -1.164655220996536E-002  3.001496443852470E-002  3.972097384955141E-002

Last edited by ABQTrap (2023-12-27 16:13:52)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: [SOLVED] Does IRC calculations of CASPT2 support analytical gradient?

Aren't you missing a DoWhile loop?

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

Re: [SOLVED] Does IRC calculations of CASPT2 support analytical gradient?

Aren't you missing a DoWhile loop?

Dear Ignacio, you are totally right, I missed the DoWhile loop, now IRC job runs successfully. Thanks a lot. Sorry for the inconvenience.