Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanath A, Manohar P, Mansoor E, Manzer SF, Mao SP, Marenich AV, Markovich T, Mason S, Maurer SA, McLaughlin PF, Menger MFSJ, Mewes JM, Mewes SA, Morgante P, Mullinax JW, Oosterbaan KJ, Paran G, Paul AC, Paul SK, Pavošević F, Pei Z, Prager S, Proynov EI, Rák Á, Ramos-Cordoba E, Rana B, Rask AE, Rettig A, Richard RM, Rob F, Rossomme E, Scheele T, Scheurer M, Schneider M, Sergueev N, Sharada SM, Skomorowski W, Small DW, Stein CJ, Su YC, Sundstrom EJ, Tao Z, Thirman J, Tornai GJ, Tsuchimochi T, Tubman NM, Veccham SP, Vydrov O, Wenzel J, Witte J, Yamada A, Yao K, Yeganeh S, Yost SR, Zech A, Zhang IY, Zhang X, Zhang Y, Zuev D, Aspuru-Guzik A, Bell AT, Besley NA, Bravaya KB, Brooks BR, Casanova D, Chai JD, Coriani S, Cramer CJ, Cserey G, DePrince AE 3rd, DiStasio RA Jr, Dreuw A, Dunietz BD, Furlani TR, Goddard WA 3rd, Hammes-Schiffer S, Head-Gordon T, Hehre WJ, Hsu CP, Jagau TC, Jung Y, Klamt A, Kong J, Lambrecht DS, Liang W, Mayhall NJ, McCurdy CW, Neaton JB, Ochsenfeld C, Parkhill JA, Peverati R, Rassolov VA, Shao Y, Slipchenko LV, Stauch T, Steele RP, Subotnik JE, Thom AJW, Tkatchenko A, Truhlar DG, Van Voorhis T, Wesolowski TA, Whaley KB, Woodcock HL 3rd, Zimmerman PM, Faraji S, Gill PMW, Head-Gordon M, Herbert JM, Krylov AI

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DOI
10.1063/5.0055522
Published
2021 Aug 28
Container
The Journal of chemical physics
Publisher
Not recorded
Open access
yes

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BibTeX

@article{allodium:10.1063/5.0055522,
  title = {Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.},
  author = {Epifanovsky E and Gilbert ATB and Feng X and Lee J and Mao Y and Mardirossian N and Pokhilko P and White AF and Coons MP and Dempwolff AL and Gan Z and Hait D and Horn PR and Jacobson LD and Kaliman I and Kussmann J and Lange AW and Lao KU and Levine DS and Liu J and McKenzie SC and Morrison AF and Nanda KD and Plasser F and Rehn DR and Vidal ML and You ZQ and Zhu Y and Alam B and Albrecht BJ and Aldossary A and Alguire E and Andersen JH and Athavale V and Barton D and Begam K and Behn A and Bellonzi N and Bernard YA and Berquist EJ and Burton HGA and Carreras A and Carter-Fenk K and Chakraborty R and Chien AD and Closser KD and Cofer-Shabica V and Dasgupta S and de Wergifosse M and Deng J and Diedenhofen M and Do H and Ehlert S and Fang PT and Fatehi S and Feng Q and Friedhoff T and Gayvert J and Ge Q and Gidofalvi G and Goldey M and Gomes J and González-Espinoza CE and Gulania S and Gunina AO and Hanson-Heine MWD and Harbach PHP and Hauser A and Herbst MF and Hernández Vera M and Hodecker M and Holden ZC and Houck S and Huang X and Hui K and Huynh BC and Ivanov M and Jász Á and Ji H and Jiang H and Kaduk B and Kähler S and Khistyaev K and Kim J and Kis G and Klunzinger P and Koczor-Benda Z and Koh JH and Kosenkov D and Koulias L and Kowalczyk T and Krauter CM and Kue K and Kunitsa A and Kus T and Ladjánszki I and Landau A and Lawler KV and Lefrancois D and Lehtola S and Li RR and Li YP and Liang J and Liebenthal M and Lin HH and Lin YS and Liu F and Liu KY and Loipersberger M and Luenser A and Manjanath A and Manohar P and Mansoor E and Manzer SF and Mao SP and Marenich AV and Markovich T and Mason S and Maurer SA and McLaughlin PF and Menger MFSJ and Mewes JM and Mewes SA and Morgante P and Mullinax JW and Oosterbaan KJ and Paran G and Paul AC and Paul SK and Pavošević F and Pei Z and Prager S and Proynov EI and Rák Á and Ramos-Cordoba E and Rana B and Rask AE and Rettig A and Richard RM and Rob F and Rossomme E and Scheele T and Scheurer M and Schneider M and Sergueev N and Sharada SM and Skomorowski W and Small DW and Stein CJ and Su YC and Sundstrom EJ and Tao Z and Thirman J and Tornai GJ and Tsuchimochi T and Tubman NM and Veccham SP and Vydrov O and Wenzel J and Witte J and Yamada A and Yao K and Yeganeh S and Yost SR and Zech A and Zhang IY and Zhang X and Zhang Y and Zuev D and Aspuru-Guzik A and Bell AT and Besley NA and Bravaya KB and Brooks BR and Casanova D and Chai JD and Coriani S and Cramer CJ and Cserey G and DePrince AE 3rd and DiStasio RA Jr and Dreuw A and Dunietz BD and Furlani TR and Goddard WA 3rd and Hammes-Schiffer S and Head-Gordon T and Hehre WJ and Hsu CP and Jagau TC and Jung Y and Klamt A and Kong J and Lambrecht DS and Liang W and Mayhall NJ and McCurdy CW and Neaton JB and Ochsenfeld C and Parkhill JA and Peverati R and Rassolov VA and Shao Y and Slipchenko LV and Stauch T and Steele RP and Subotnik JE and Thom AJW and Tkatchenko A and Truhlar DG and Van Voorhis T and Wesolowski TA and Whaley KB and Woodcock HL 3rd and Zimmerman PM and Faraji S and Gill PMW and Head-Gordon M and Herbert JM and Krylov AI},
  year = {2021},
  journal = {The Journal of chemical physics},
  doi = {10.1063/5.0055522},
  url = {https://doi.org/10.1063/5.0055522}
}

RIS

TY  - JOUR
TI  - Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
AU  - Epifanovsky E
AU  - Gilbert ATB
AU  - Feng X
AU  - Lee J
AU  - Mao Y
AU  - Mardirossian N
AU  - Pokhilko P
AU  - White AF
AU  - Coons MP
AU  - Dempwolff AL
AU  - Gan Z
AU  - Hait D
AU  - Horn PR
AU  - Jacobson LD
AU  - Kaliman I
AU  - Kussmann J
AU  - Lange AW
AU  - Lao KU
AU  - Levine DS
AU  - Liu J
AU  - McKenzie SC
AU  - Morrison AF
AU  - Nanda KD
AU  - Plasser F
AU  - Rehn DR
AU  - Vidal ML
AU  - You ZQ
AU  - Zhu Y
AU  - Alam B
AU  - Albrecht BJ
AU  - Aldossary A
AU  - Alguire E
AU  - Andersen JH
AU  - Athavale V
AU  - Barton D
AU  - Begam K
AU  - Behn A
AU  - Bellonzi N
AU  - Bernard YA
AU  - Berquist EJ
AU  - Burton HGA
AU  - Carreras A
AU  - Carter-Fenk K
AU  - Chakraborty R
AU  - Chien AD
AU  - Closser KD
AU  - Cofer-Shabica V
AU  - Dasgupta S
AU  - de Wergifosse M
AU  - Deng J
AU  - Diedenhofen M
AU  - Do H
AU  - Ehlert S
AU  - Fang PT
AU  - Fatehi S
AU  - Feng Q
AU  - Friedhoff T
AU  - Gayvert J
AU  - Ge Q
AU  - Gidofalvi G
AU  - Goldey M
AU  - Gomes J
AU  - González-Espinoza CE
AU  - Gulania S
AU  - Gunina AO
AU  - Hanson-Heine MWD
AU  - Harbach PHP
AU  - Hauser A
AU  - Herbst MF
AU  - Hernández Vera M
AU  - Hodecker M
AU  - Holden ZC
AU  - Houck S
AU  - Huang X
AU  - Hui K
AU  - Huynh BC
AU  - Ivanov M
AU  - Jász Á
AU  - Ji H
AU  - Jiang H
AU  - Kaduk B
AU  - Kähler S
AU  - Khistyaev K
AU  - Kim J
AU  - Kis G
AU  - Klunzinger P
AU  - Koczor-Benda Z
AU  - Koh JH
AU  - Kosenkov D
AU  - Koulias L
AU  - Kowalczyk T
AU  - Krauter CM
AU  - Kue K
AU  - Kunitsa A
AU  - Kus T
AU  - Ladjánszki I
AU  - Landau A
AU  - Lawler KV
AU  - Lefrancois D
AU  - Lehtola S
AU  - Li RR
AU  - Li YP
AU  - Liang J
AU  - Liebenthal M
AU  - Lin HH
AU  - Lin YS
AU  - Liu F
AU  - Liu KY
AU  - Loipersberger M
AU  - Luenser A
AU  - Manjanath A
AU  - Manohar P
AU  - Mansoor E
AU  - Manzer SF
AU  - Mao SP
AU  - Marenich AV
AU  - Markovich T
AU  - Mason S
AU  - Maurer SA
AU  - McLaughlin PF
AU  - Menger MFSJ
AU  - Mewes JM
AU  - Mewes SA
AU  - Morgante P
AU  - Mullinax JW
AU  - Oosterbaan KJ
AU  - Paran G
AU  - Paul AC
AU  - Paul SK
AU  - Pavošević F
AU  - Pei Z
AU  - Prager S
AU  - Proynov EI
AU  - Rák Á
AU  - Ramos-Cordoba E
AU  - Rana B
AU  - Rask AE
AU  - Rettig A
AU  - Richard RM
AU  - Rob F
AU  - Rossomme E
AU  - Scheele T
AU  - Scheurer M
AU  - Schneider M
AU  - Sergueev N
AU  - Sharada SM
AU  - Skomorowski W
AU  - Small DW
AU  - Stein CJ
AU  - Su YC
AU  - Sundstrom EJ
AU  - Tao Z
AU  - Thirman J
AU  - Tornai GJ
AU  - Tsuchimochi T
AU  - Tubman NM
AU  - Veccham SP
AU  - Vydrov O
AU  - Wenzel J
AU  - Witte J
AU  - Yamada A
AU  - Yao K
AU  - Yeganeh S
AU  - Yost SR
AU  - Zech A
AU  - Zhang IY
AU  - Zhang X
AU  - Zhang Y
AU  - Zuev D
AU  - Aspuru-Guzik A
AU  - Bell AT
AU  - Besley NA
AU  - Bravaya KB
AU  - Brooks BR
AU  - Casanova D
AU  - Chai JD
AU  - Coriani S
AU  - Cramer CJ
AU  - Cserey G
AU  - DePrince AE 3rd
AU  - DiStasio RA Jr
AU  - Dreuw A
AU  - Dunietz BD
AU  - Furlani TR
AU  - Goddard WA 3rd
AU  - Hammes-Schiffer S
AU  - Head-Gordon T
AU  - Hehre WJ
AU  - Hsu CP
AU  - Jagau TC
AU  - Jung Y
AU  - Klamt A
AU  - Kong J
AU  - Lambrecht DS
AU  - Liang W
AU  - Mayhall NJ
AU  - McCurdy CW
AU  - Neaton JB
AU  - Ochsenfeld C
AU  - Parkhill JA
AU  - Peverati R
AU  - Rassolov VA
AU  - Shao Y
AU  - Slipchenko LV
AU  - Stauch T
AU  - Steele RP
AU  - Subotnik JE
AU  - Thom AJW
AU  - Tkatchenko A
AU  - Truhlar DG
AU  - Van Voorhis T
AU  - Wesolowski TA
AU  - Whaley KB
AU  - Woodcock HL 3rd
AU  - Zimmerman PM
AU  - Faraji S
AU  - Gill PMW
AU  - Head-Gordon M
AU  - Herbert JM
AU  - Krylov AI
PY  - 2021
JO  - The Journal of chemical physics
DO  - 10.1063/5.0055522
UR  - https://doi.org/10.1063/5.0055522
ER  -

APA

E, E., ATB, G., X, F., J, L., Y, M., N, M., P, P., AF, W., MP, C., AL, D., Z, G., D, H., PR, H., LD, J., I, K., J, K., AW, L., KU, L., DS, L., J, L., SC, M., AF, M., KD, N., F, P., DR, R., ML, V., ZQ, Y., Y, Z., B, A., BJ, A., A, A., E, A., JH, A., V, A., D, B., K, B., A, B., N, B., YA, B., EJ, B., HGA, B., A, C., K, C., R, C., AD, C., KD, C., V, C., S, D., M, D. W., J, D., M, D., H, D., S, E., PT, F., S, F., Q, F., T, F., J, G., Q, G., G, G., M, G., J, G., CE, G., S, G., AO, G., MWD, H., PHP, H., A, H., MF, H., M, H. V., M, H., ZC, H., S, H., X, H., K, H., BC, H., M, I., Á, J., H, J., H, J., B, K., S, K., K, K., J, K., G, K., P, K., Z, K., JH, K., D, K., L, K., T, K., CM, K., K, K., A, K., T, K., I, L., A, L., KV, L., D, L., S, L., RR, L., YP, L., J, L., M, L., HH, L., YS, L., F, L., KY, L., M, L., A, L., A, M., P, M., E, M., SF, M., SP, M., AV, M., T, M., S, M., SA, M., PF, M., MFSJ, M., JM, M., SA, M., P, M., JW, M., KJ, O., G, P., AC, P., SK, P., F, P., Z, P., S, P., EI, P., Á, R., E, R., B, R., AE, R., A, R., RM, R., F, R., E, R., T, S., M, S., M, S., N, S., SM, S., W, S., DW, S., CJ, S., YC, S., EJ, S., Z, T., J, T., GJ, T., T, T., NM, T., SP, V., O, V., J, W., J, W., A, Y., K, Y., S, Y., SR, Y., A, Z., IY, Z., X, Z., Y, Z., D, Z., A, A., AT, B., NA, B., KB, B., BR, B., D, C., JD, C., S, C., CJ, C., G, C., 3rd, D. A., Jr, D. R., A, D., BD, D., TR, F., 3rd, G. W., S, H., T, H., WJ, H., CP, H., TC, J., Y, J., A, K., J, K., DS, L., W, L., NJ, M., CW, M., JB, N., C, O., JA, P., R, P., VA, R., Y, S., LV, S., T, S., RP, S., JE, S., AJW, T., A, T., DG, T., T, V. V., TA, W., KB, W., 3rd, W. H., PM, Z., S, F., PMW, G., M, H., JM, H., & AI, K. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.. The Journal of chemical physics. https://doi.org/10.1063/5.0055522

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