OpenQP Input Generator

Input Generator

Molecular Geometry (XYZ format): Or Load XYZ File: Project Name: Calculation Type: DFT ENERGY DFT GRADIENT TDHF Energy TDHF GRADIENT SF-TDDFT ENERGY SF-TDDFT GRADIENT MRSF-TDDFT ENERGY MRSF-TDDFT GRADIENT DFT NUMERICAL HESSIAN MRSF-TDDFT NUMERICAL HESSIAN DFT OPTIMIZATION MRSF-TDDFT OPTIMIZATION MRSF-TDDFT MEP OPTIMIZATION MRSF-TDDFT MECI OPTIMIZATION

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Basis Set: 2zapa-nr 2zapa-nr-cv 3-21G 3zapa-nr 3zapa-nr-cv 4-31G 4zapa-nr 4zapa-nr-cv 5-21G 5zapa-nr 5zapa-nr-cv 6-21G 6-311++G(2d,2p) 6-311G(2df,2pd) 6-311+G(2d,p) 6-311++G(3df,3pd) 6-311+G 6-311G 6-311++G 6-311+G(d) 6-311G(d) 6-311++G(d) 6-311+G(d)-J 6-311+G(d,p) 6-311G(d,p) 6-311++G(d,p) 6-311++G(d,p)-J 6-311G-J 6-311xxG(d,p) 6-31G(2df,p) 6-31G(3df,3pd) 6-31+G 6-31G 6-31++G 6-31G-Blaudeau 6-31+G(d) 6-31G(d) 6-31++G(d) 6-31G(d)-Blaudeau 6-31+G(d)-J 6-31+G(d,p) 6-31G(d,p) 6-31++G(d,p) 6-31++G(d,p)-J 6-31G-J 6zapa-nr 7zapa-nr acv2z-J acv3z-J acv4z-J ADMM-1 ADMM-2 ADMM-3 AHGBS-9 AHGBSP1-9 AHGBSP2-9 AHGBSP3-9 Ahlrichs pVDZ Ahlrichs TZV Ahlrichs VDZ Ahlrichs VTZ ANO-DK3 ANO-R0 ANO-R1 ANO-R2 ANO-R3 ANO-R ANO-RCC ANO-RCC-MB ANO-RCC-VDZ ANO-RCC-VDZP ANO-RCC-VQZP ANO-RCC-VTZ ANO-RCC-VTZP ANO-VT-DZ ANO-VT-QZ ANO-VT-TZ apr-cc-pV(Q+d)Z aug-ADMM-1 aug-ADMM-2 aug-ADMM-3 aug-cc-pCV5Z aug-cc-pCVDZ aug-cc-pCVDZ-DK aug-cc-pCVQZ aug-cc-pCVTZ aug-cc-pV(5+d)Z aug-cc-pV5Z aug-cc-pV6Z aug-cc-pV7Z aug-cc-pV(D+d)Z aug-cc-pVDZ aug-cc-pV(Q+d)Z aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pVTZ aug-mcc-pV5Z aug-mcc-pV6Z aug-mcc-pV7Z aug-mcc-pV8Z aug-mcc-pVQZ aug-mcc-pVTZ aug-pc-0 aug-pc-1 aug-pc-2 aug-pc-3 aug-pc-4 aug-pch-1 aug-pch-2 aug-pch-3 aug-pch-4 aug-pcJ-0 aug-pcJ-1 aug-pcJ-2 aug-pcJ-3 aug-pcJ-4 aug-pcS-0 aug-pcS-1 aug-pcS-2 aug-pcS-3 aug-pcS-4 aug-pcSeg-0 aug-pcSeg-1 aug-pcSeg-2 aug-pcSeg-3 aug-pcSeg-4 aug-pcSSeg-0 aug-pcSSeg-1 aug-pcSSeg-2 aug-pcSSeg-3 aug-pcSSeg-4 aug-pcX-1 aug-pcX-2 aug-pcX-3 aug-pcX-4 aug-pV7Z Binning 641 Binning 641+ Binning 641(d) Binning 641+(d) Binning 641(df) Binning 641+(df) Binning 962 Binning 962+ Binning 962(d) Binning 962+(d) Binning 962(df) Binning 962+(df) cc-pCV5Z cc-pCVDZ cc-pCVQZ cc-pCVTZ cc-pV5Z cc-pV6Z cc-pV8Z cc-pV9Z cc-pVDZ cc-pVQZ cc-pVTZ def2-QZVP def2-QZVPD def2-QZVPP def2-QZVPPD def2-SV(P) def2-SVP 6-31G(d) cc-pVDZ cc-pVTZ def2-SVPD def2-SVPD-RIFIT def2-SV(P)-JKFIT def2-SV(P)-RIFIT def2-SVP-RIFIT def2-TZVP def2-TZVPD def2-TZVPD-RIFIT def2-TZVPP def2-TZVPPD def2-TZVPPD-RIFIT def2-TZVPP-RIFIT def2-TZVP-RIFIT def2-Universal-JFIT def2-Universal-JKFIT DFO-1 DFO-1-BHS DFO-2 DGAUSS-A1-DFTJFIT DGAUSS-A1-DFTXFIT DGAUSS-A2-DFTJFIT DGAUSS-A2-DFTXFIT DGAUSS-DZVP2 DGAUSS-DZVP DGAUSS-TZVP DHF-ECP DHF-QZVP DHF-QZVPP DHF-SV(P) DHF-SVP DHF-TZVP DHF-TZVPP DZ + Double Rydberg (Dunning-Hay) DZ (Dunning-Hay) DZP + Diffuse (Dunning-Hay) DZP (Dunning-Hay) DZP + Rydberg (Dunning-Hay) DZ + Rydberg (Dunning-Hay) FANO-5Z FANO-6Z FANO-DZ FANO-QZ FANO-TZ HGBS-9 HGBSP1-9 HGBSP2-9 HGBSP3-9 IGLO-II IGLO-III JGAUSS-DZP JGAUSS-QZ2P JGAUSS-QZP JGAUSS-TZP1 JGAUSS-TZP2 JORGE-5ZP JORGE-5ZP-DKH JORGE-6ZP JORGE-6ZP-DKH JORGE-A5ZP JORGE-ADZP JORGE-AQZP JORGE-ATZP JORGE-DZP JORGE-DZP-DKH JORGE-QZP JORGE-QZP-DKH JORGE-TZP JORGE-TZP-DKH jul-cc-pV(D+D)Z jul-cc-pV(Q+D)Z jul-cc-pV(T+D)Z jun-cc-pV(D+D)Z jun-cc-pV(Q+D)Z jun-cc-pV(T+D)Z LANL08 LANL08+ LANL08(D) LANL08(F) LANL2DZ LANL2DZDP LANL2DZ ECP LANL2TZ+ LANL2TZ LANL2TZ(F) M6-31G M6-31G(D) maug-cc-pV(D+D)Z maug-cc-pV(Q+D)Z maug-cc-pV(T+D)Z may-cc-pV(Q+D)Z may-cc-pV(T+D)Z MIDI! MIDI MIDI Huckel MIDIx MINI MINI Huckel Modified LANL2DZ NASA Ames ANO2 NASA Ames ANO NASA Ames cc-PCV5Z NASA Ames cc-PCVQZ NASA Ames cc-PCVTZ NASA Ames cc-PV5Z NASA Ames cc-PVQZ NASA Ames cc-PVTZ NLO-V NMR-DKH (TZ2P) ORP Partridge Uncontracted 1 Partridge Uncontracted 2 Partridge Uncontracted 3 Partridge Uncontracted 4 PC-0 PC-1 PC-2 PC-3 PC-4 PCEMD-2 PCEMD-3 PCEMD-4 PCH-1 PCH-2 PCH-3 PCH-4 PCJ-0 (2006) PCJ-0 PCJ-1 (2006) PCJ-1 PCJ-2 (2006) PCJ-2 PCJ-3 (2006) PCJ-3 PCJ-4 (2006) PCJ-4 PCS-0 PCS-1 PCS-2 PCS-3 PCS-4 PCSEG-0 PCSEG-1 PCSEG-2 PCSEG-3 PCSEG-4 PCSSEG-0 PCSSEG-1 PCSSEG-2 PCSSEG-3 PCSSEG-4 PCX-1 PCX-2 PCX-3 PCX-4 PSBKJC PT - MDZP PV6Z PV7Z ROOS Augmented Double Zeta ANO ROOS Augmented Triple Zeta ANO S3-21G S3-21G(D) S6-31G S6-31G(D) Sadlej+ Sadlej-PVTZ SAP GRASP Large SAP GRASP Small SAP HELFEM Large SAP HELFEM Small Sapporo-DKH3-DZP-2012 Sapporo-DKH3-DZP-2012 Diffuse Sapporo-DKH3-DZP Sapporo-DKH3-DZP Diffuse Sapporo-DKH3-QZP-2012 Sapporo-DKH3-QZP-2012 Diffuse Sapporo-DKH3-QZP Sapporo-DKH3-QZP Diffuse Sapporo-DKH3-TZP-2012 Sapporo-DKH3-TZP-2012 Diffuse Sapporo-DKH3-TZP Sapporo-DKH3-TZP Diffuse Sapporo-DZP-2012 Sapporo-DZP-2012 Diffuse Sapporo-DZP Sapporo-DZP Diffuse Sapporo-QZP-2012 Sapporo-QZP-2012 Diffuse Sapporo-QZP Sapporo-QZP Diffuse Sapporo-TZP-2012 Sapporo-TZP-2012 Diffuse Sapporo-TZP Sapporo-TZP Diffuse SARC2-QZV-DKH2 SARC2-QZV-DKH2-JKFIT SARC2-QZVP-DKH2 SARC2-QZVP-DKH2-JKFIT SARC2-QZVP-ZORA SARC2-QZVP-ZORA-JKFIT SARC2-QZV-ZORA SARC2-QZV-ZORA-JKFIT SARC-DKH2 SARC-ZORA SBKJC-ECP SBKJC Polarized (P,2D) - LFK SBKJC-VDZ SBO4-DZ(D)-3G SBO4-DZ(D,P)-3G SBO4-SZ-3G Scaled MINI STO-2G STO-3G STO-3G(D) STO-4G STO-5G STO-6G Stuttgart RLC Stuttgart RLC ECP Stuttgart RSC 1997 Stuttgart RSC 1997 ECP Stuttgart RSC ANO Stuttgart RSC Segmented + ECP SV + Double Rydberg (Dunning-Hay) SV (Dunning-Hay) SVP + Diffuse (Dunning-Hay) SVP + Diffuse + Rydberg (Dunning-Hay) SVP (Dunning-Hay) SVP + Rydberg (Dunning-Hay) SV + Rydberg (Dunning-Hay) TZ (Dunning-Hay) UGBS UN-CCEMD-REF UN-PCEMD-REF Wachters+F WTBS X2C-JFIT X2C-SV(P)ALL-2C X2C-SVPALL-2C X2C-SV(P)ALL X2C-SVPALL X2C-SV(P)ALL-S X2C-SVPALL-S X2C-TZVPALL-2C X2C-TZVPALL X2C-TZVPALL-S X2C-TZVPPALL-2C X2C-TZVPPALL X2C-TZVPPALL-S

Selected Basis Set: None

Functional: HFEX SLATER TETER KSDT CORRKSDT GDSMFB ZLP-20 PBE PBEPBE REVPBE RPBE PW91 AM05 PBESOL WC CHACHIYO BLYP OLYP XLYP KT1 KT2 KT3 TH1 TH2 TH3 TH4 HCTH93 HCTH120 HCTH407+ HCTH-P14 PBE1W MPWLYP1 MOHLYP-2 PBEPBE KT2 HFEX SLATER TETER KSDT CORRKSDT GDSMFB ZLP-20 PBE PBEPBE REVPBE RPBE PW91 AM05 PBESOL WC CHACHIYO BLYP OLYP XLYP KT1 KT2 KT3 TH1 TH2 TH3 TH4 HCTH93 HCTH120 HCTH147 HCTH407 HCTH407+ HCTH407P HCTH-A HCTH-P14 HCTH-P76 PBE1W MPWLYP1W PBELYP1W GAM MOHLYP MOHLYP-2 MOHLYP2 SOGGA11 N12 HLE16 EDF1 LB07 NCAP HTBS PKZB TPSS REVTPSS MODTPSS TPSSLOC TPSS-LOC RTPSS REGTPSS MVS MVSB MVSB* MVSBS MS0 MS1 MS2 MS2B MS2B* MS2BS SCAN RSCAN REGSCAN RPPSCAN R++SCAN R2SCAN R2SCAN01 R4SCAN REVSCAN TASK TM REVTM REGTM RREGTM MGGAC RMGGAC TAUHCTH THCTH VSXC TPSSLYP1W M06-L M06L REVM06-L REVM06L M11-L M11L MN12-L MN12L MN15-L MN15L HLE17 HLTA LDA0 CAM-LDA0 APF B1WC PBE0 PBE-25 PBE1PBE PBE-33 PBE-38 PBE-3/8 PBE-50 PBE-2X PBE-3X BHH B1PW91 B3PW91 BLYP35 B1LYP BHHLYP STG1X B3LYP B3LYPV1R B3LYPV3 B3LYPV5 B3LYP5 O3LYP X3LYP REVB3LYP B3LYP* B3LYPS B50LYP B5050LYP KMLYP CASE21 B97-1P B97 B97-1 B97-2 B97-3 B97-K MPWLYP1M MPW1K MPW1PBE MPW1PW MPW1PW91 MPW1LYP MPW3PW MPW3PW91 MPW3LYP SOGGA11-X SOGGA11X QTP17 EDF2 HPBEINT CAP0 WC04 WP04 WB97 WB97X HSE03 HSE06 HSE12 HSE12-S HSESOL MCAM-B3LYP MCAMB3LYP CAM-B3LYP CAMB3LYP CAMH-B3LYP CAMHB3LYP DTCAM-TUNE CDTCAMTUNE DTCAM-VAEE DTCAMVEE DTCAM-XIV DTCAMXIV DTCAM-XI DTCAMXI DTCAM-AEE DTCAMAEE DTCAM-VEE DTCAMVEE DTCAM-STG DTCAMSTG RCAM-B3LYP RCAMB3LYP TUNCAM-B3LYP TUNEDCAM-B3LYP CAM-QTP00 CAMQTP00 CAM-QTP(00) CAM-QTP-00 CAM-QTP01 CAMQTP01 CAM-QTP(01) CAM-QTP-01 CAM-QTP02 CAMQTP02 CAM-QTP(02) CAM-QTP-02 CAM-PBEH LRC-WPBEH LRC-WPBE LC-WPBE LCWPBE WHPBE0 N12-SX N12SX LC-QTP LC-BLYP TPSSH TPSS0 REVTPSSH MS2H MVSH SCAN0 REVSCAN0 HYBTAUHCTH HYBTHCTH HYB-THCTH HYB-TAUHCTH THCTHHYB TAUHCTHHYB BMK DLDF M05 M05-2X M052X M06 REVM06 M06-2X M062X M06-HF M06HF M08-SO M08-HX MN15 PW86BC95 PW86B95 BB1K MPW1BC95 MPW1B95 MPW1B1K PW6BC95 PW6B95 PWB6K MPW1KCIS MPWKCIS1K B0KCIS PBE1KCIS TPSS1KCIS X1BC95 X1B95 XB1K B88BC95 BBC95 B88B95 BB95 B86BC95 B86B95 M06-SX M06SX M11 REVM11 MN12-SX MN12SX PBE0-DH TPSS0-DH SCAN0-DH PBE-QIDH TPSS-QIDH SCAN-QIDH PBE0-2 TPSS0-2 SCAN0-2 B2-PLYP B2PLYP B2GP-PLYP B2GPPLYP B2T-PLYP B2TPLYP B2K-PLYP MPW2-PLYP MPW2PLYP MPWK-PLYP MPWKPLYP MPWK-PLYP MPWKPLYP B2K-PLYP B2KPLYP MPW2PLYP SCAN0-2 TPSS-QIDH REVSCAN0 BB95 BB1K MN15 BMHYB RCAMM BBHCM X1BC95 X1B95 N12SX N12-SX WP04 LCQTP LCWP MN15-L B3LYP REVTPSS TPSS-QIDH SCAN-QIDH LC-QTP SCAN0-2 TPSSH MODSCAN CAM-LAYL BM2K MN2K SCAN LCWP WP04 CAM-PBEH B2K-PLYP MN12-SX REVM11 TPSS-QIDH M08-SO TPSS-QIDH SCAN-QIDH M06-HF M06HF M08-SO B3LYPV1R TUNEDCAM

Selected Functional: None

Number of States for Response Theories: